4-({1-[(6-amino-1-{2-[(4-carbamimidamido-1-{[5-carbamimidamido-1-(2-{[1-({1-[(1-carboxy-3-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyl}butyl)carbamoyl]pyrrolidin-1-yl}-1-oxohexan-2-yl)carbamoyl]-2-carbamoylethyl}carbamoyl)-4-[3-(4-hydroxyphenyl)-2-{4-methyl-2-[(5-oxopyrrolidin-2-yl)formamido]pentanamido}propanamido]butanoic acid

• ChemBase ID: 132175
• Molecular Formular: C78H119Br2N21O20
• Molecular Mass: 1830.71616
• Monoisotopic Mass: 1827.73069931
• SMILES: CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(Cc1cc(c(c(c1)Br)O)Br)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CC(C)C)NC(=O)C1CCC(=O)N1
• Canonical SMILES: NCCCCC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)C(CC)C)Cc1cc(Br)c(c(c1)Br)O)CCCNC(=N)N)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCC(=O)N1)CC(C)C)Cc1ccc(cc1)O)CCC(=O)O)CC(=O)N
• InChI: InChI=1S/C78H119Br2N21O20/c1-7-41(6)62(73(117)98-56(76(120)121)33-40(4)5)99-70(114)54(37-43-34-45(79)63(107)46(80)35-43)97-72(116)58-18-13-31-101(58)75(119)51(16-11-29-88-78(85)86)92-64(108)47(15-10-28-87-77(83)84)91-71(115)57-17-12-30-100(57)74(118)50(14-8-9-27-81)93-69(113)55(38-59(82)103)96-66(110)49(24-26-61(105)106)90-68(112)53(36-42-19-21-44(102)22-20-42)95-67(111)52(32-39(2)3)94-65(109)48-23-25-60(104)89-48/h19-22,34-35,39-41,47-58,62,102,107H,7-18,23-33,36-38,81H2,1-6H3,(H2,82,103)(H,89,104)(H,90,112)(H,91,115)(H,92,108)(H,93,113)(H,94,109)(H,95,111)(H,96,110)(H,97,116)(H,98,117)(H,99,114)(H,105,106)(H,120,121)(H4,83,84,87)(H4,85,86,88)
• InChIKey: NYMPOOWBBYGZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(6-amino-1-{2-[(4-carbamimidamido-1-{[5-carbamimidamido-1-(2-{[1-({1-[(1-carboxy-3-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyl}butyl)carbamoyl]pyrrolidin-1-yl}-1-oxohexan-2-yl)carbamoyl]-2-carbamoylethyl}carbamoyl)-4-[3-(4-hydroxyphenyl)-2-{4-methyl-2-[(5-oxopyrrolidin-2-yl)formamido]pentanamido}propanamido]butanoic acid
• IUPAC Traditional name: 4-({1-[(6-amino-1-{2-[(4-carbamimidamido-1-{[5-carbamimidamido-1-(2-{[1-({1-[(1-carboxy-3-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyl}butyl)carbamoyl]pyrrolidin-1-yl}-1-oxohexan-2-yl)carbamoyl]-2-carbamoylethyl}carbamoyl)-4-[3-(4-hydroxyphenyl)-2-{4-methyl-2-[(5-oxopyrrolidin-2-yl)formamido]pentanamido}propanamido]butanoic acid
• Synonyms: [3,5-diBr-Tyr11]-Neurotensin

Database IDs

• CAS Number: 112898-47-2
• MDL Number: MFCD00076684
• PubChem SID: 24897611; 162226452
• PubChem CID: 25075818

CALCULATED PROPERTIES

• Acid pKa: 3.244902
• H Acceptors: 27
• H Donor: 23
• LogD (pH = 5.5): -8.799249
• LogD (pH = 7.4): -9.065467
• Log P: -9.110514
• Molar Refractivity: 463.2358 cm^3
• Polarizability: 172.251 Å^3
• Polar Surface Area: 668.69 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)

DETAILS

Sigma Aldrich - N3010

Amino Acid Sequence
pGlu-Leu-Tyr-Glu-Asn-Lys-Pro-Arg-Arg-Pro-Tyr(3,5-di-Br)-Ile-Leu