4-amino-4-[(1-{[1-({1-[(1-{[1-({1-[(1-{[1-(2-{[1-({[(1-{[1-({4-carbamimidamido-1-[(carbamoylmethyl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-3-carbamoylpropyl]carbamoyl}pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-3-carboxypropyl)carbamoyl]-3-carboxypropyl}carbamoyl)-3-carboxypropyl]carbamoyl}-3-carboxypropyl)carbamoyl]butanoic acid

• ChemBase ID: 133748
• Molecular Formular: C78H123N21O27S
• Molecular Mass: 1819.00072
• Monoisotopic Mass: 1817.86179878
• SMILES: CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)N
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N)CCCNC(=N)N)Cc1ccccc1)CC(C)C)CCC(=O)N)C(C)C)C(C)C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)N)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O
• InChI: InChI=1S/C78H123N21O27S/c1-38(2)34-51(73(122)96-52(35-42-14-10-9-11-15-42)74(123)90-44(16-12-31-84-78(82)83)66(115)85-36-55(81)101)88-56(102)37-86-67(116)45(19-24-54(80)100)95-75(124)53-17-13-32-99(53)77(126)63(40(5)6)98-76(125)62(39(3)4)97-64(113)41(7)87-68(117)50(30-33-127-8)94-72(121)49(23-29-61(111)112)93-71(120)48(22-28-60(109)110)92-70(119)47(21-27-59(107)108)91-69(118)46(20-26-58(105)106)89-65(114)43(79)18-25-57(103)104/h9-11,14-15,38-41,43-53,62-63H,12-13,16-37,79H2,1-8H3,(H2,80,100)(H2,81,101)(H,85,115)(H,86,116)(H,87,117)(H,88,102)(H,89,114)(H,90,123)(H,91,118)(H,92,119)(H,93,120)(H,94,121)(H,95,124)(H,96,122)(H,97,113)(H,98,125)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H4,82,83,84)
• InChIKey: RLWQXZBLTNWVHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-4-[(1-{[1-({1-[(1-{[1-({1-[(1-{[1-(2-{[1-({[(1-{[1-({4-carbamimidamido-1-[(carbamoylmethyl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-3-carbamoylpropyl]carbamoyl}pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-3-carboxypropyl)carbamoyl]-3-carboxypropyl}carbamoyl)-3-carboxypropyl]carbamoyl}-3-carboxypropyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-amino-4-({1-[(1-{[1-({1-[(1-{[1-({1-[(1-{2-[(1-{[({1-[(1-{[4-carbamimidamido-1-(carbamoylmethylcarbamoyl)butyl]carbamoyl}-2-phenylethyl)carbamoyl]-3-methylbutyl}carbamoyl)methyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl)carbamoyl]-2-methylpropyl}carbamoyl)ethyl]carbamoyl}-3-(methylsulfanyl)propyl)carbamoyl]-3-carboxypropyl}carbamoyl)-3-carboxypropyl]carbamoyl}-3-carboxypropyl)carbamoyl]-3-carboxypropyl}carbamoyl)butanoic acid
• Synonyms: Chromograinin A fragment 286-301; Pancreastatin Fragment 37-52 human

Database IDs

• CAS Number: 133605-57-9
• MDL Number: MFCD00080083
• PubChem SID: 24898924; 162228025
• PubChem CID: 16133218

CALCULATED PROPERTIES

• Acid pKa: 3.013859
• H Acceptors: 31
• H Donor: 25
• LogD (pH = 5.5): -17.063316
• LogD (pH = 7.4): -22.236195
• Log P: -13.335025
• Molar Refractivity: 453.8447 cm^3
• Polarizability: 173.83847 Å^3
• Polar Surface Area: 788.31 Å^2
• Rotatable Bonds: 61
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... CHGA(1113)

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - P9809

Amino Acid Sequence
Glu-Glu-Glu-Glu-Glu-Met-Ala-Val-Val-Pro-Gln-Gly-Leu-Phe-Arg-Gly-NH2