4-{[1-({1-[(1-{[1-({[(6-amino-1-{2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl}-1-oxohexan-2-yl)carbamoyl]methyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-carbamimidamidobutyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-4-(2-{2-[2-(2-acetamido-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-4-(methylsulfanyl)butanamido)butanoic acid

• ChemBase ID: 131957
• Molecular Formular: C77H108N20O20S
• Molecular Mass: 1665.86842
• Monoisotopic Mass: 1664.77694696
• SMILES: CC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CO)NC(=O)C
• Canonical SMILES: NCCCCC(C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C)NC(=O)CNC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CO)Cc1ccc(cc1)O)CO)CCSC)CCC(=O)O)Cc1[nH]cnc1)Cc1ccccc1)CCCNC(=N)N
• InChI: InChI=1S/C77H108N20O20S/c1-42(2)64(76(116)117)96-74(114)61-20-13-30-97(61)75(115)54(18-10-11-28-78)87-62(102)38-84-65(105)57(34-46-36-83-50-17-9-8-16-49(46)50)93-66(106)51(19-12-29-82-77(79)80)88-69(109)55(32-44-14-6-5-7-15-44)91-71(111)58(35-47-37-81-41-85-47)94-67(107)52(25-26-63(103)104)89-68(108)53(27-31-118-4)90-73(113)60(40-99)95-70(110)56(33-45-21-23-48(101)24-22-45)92-72(112)59(39-98)86-43(3)100/h5-9,14-17,21-24,36-37,41-42,51-61,64,83,98-99,101H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H,81,85)(H,84,105)(H,86,100)(H,87,102)(H,88,109)(H,89,108)(H,90,113)(H,91,111)(H,92,112)(H,93,106)(H,94,107)(H,95,110)(H,96,114)(H,103,104)(H,116,117)(H4,79,80,82)
• InChIKey: MBBQINYFFIKILA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-({1-[(1-{[1-({[(6-amino-1-{2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl}-1-oxohexan-2-yl)carbamoyl]methyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-carbamimidamidobutyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-4-(2-{2-[2-(2-acetamido-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-4-(methylsulfanyl)butanamido)butanoic acid
• IUPAC Traditional name: 4-{[1-({1-[(1-{[1-({[(6-amino-1-{2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl}-1-oxohexan-2-yl)carbamoyl]methyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-carbamimidamidobutyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-4-(2-{2-[2-(2-acetamido-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-4-(methylsulfanyl)butanamido)butanoic acid
• Synonyms: N-Acetyl-Ser-Tyr-Ser-Met-Glu-His-Phe-Arg-Trp-Gly-Lys-Pro-Val; [Val-OH13]-α-MSH

Database IDs

• CAS Number: 10466-28-1
• MDL Number: MFCD00167725
• PubChem SID: 24897197; 162226234
• PubChem CID: 16133074

CALCULATED PROPERTIES

• Acid pKa: 3.182919
• H Acceptors: 25
• H Donor: 23
• LogD (pH = 5.5): -9.892659
• LogD (pH = 7.4): -9.425228
• Log P: -9.391781
• Molar Refractivity: 435.8913 cm^3
• Polarizability: 166.41031 Å^3
• Polar Surface Area: 637.19 Å^2
• Rotatable Bonds: 50
• 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

Product Information

• Purity: ≥97% (HPLC)