19,34-bis(4-aminobutyl)-37-[2-(2-aminopropanamido)acetamido]-25,28-dibenzyl-31-(carbamoylmethyl)-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-13-[(4-hydroxyphenyl)methyl]-22-(1H-indol-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-4-carboxylic acid

• ChemBase ID: 103828
• Molecular Formular: C76H104N18O20S2
• Molecular Mass: 1653.87756
• Monoisotopic Mass: 1652.71156982
• SMILES: CC(N)C(=O)NCC(=O)NC1CSSCC(NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(Cc2cc3ccccc3[nH]2)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC1=O)C(C)O)C(C)O)C(=O)O
• Canonical SMILES: NCCCCC1NC(=O)C(CSSCC(NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(=O)N)Cc1ccccc1)Cc1ccccc1)Cc1cc2c([nH]1)cccc2)CCCCN)C(O)C)C(O)C)C(=O)O)NC(=O)CNC(=O)C(N)C
• InChI: InChI=1S/C76H104N18O20S2/c1-40(79)64(101)81-36-61(100)83-58-38-115-116-39-59(76(113)114)92-72(109)57(37-95)91-75(112)63(42(3)97)94-71(108)54(32-45-24-26-48(98)27-25-45)90-74(111)62(41(2)96)93-66(103)51(23-13-15-29-78)84-69(106)55(34-47-33-46-20-10-11-21-49(46)82-47)88-68(105)53(31-44-18-8-5-9-19-44)86-67(104)52(30-43-16-6-4-7-17-43)87-70(107)56(35-60(80)99)89-65(102)50(85-73(58)110)22-12-14-28-77/h4-11,16-21,24-27,33,40-42,50-59,62-63,82,95-98H,12-15,22-23,28-32,34-39,77-79H2,1-3H3,(H2,80,99)(H,81,101)(H,83,100)(H,84,106)(H,85,110)(H,86,104)(H,87,107)(H,88,105)(H,89,102)(H,90,111)(H,91,112)(H,92,109)(H,93,103)(H,94,108)(H,113,114)
• InChIKey: BANSKZGUYZBDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 19,34-bis(4-aminobutyl)-37-[2-(2-aminopropanamido)acetamido]-25,28-dibenzyl-31-(carbamoylmethyl)-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-13-[(4-hydroxyphenyl)methyl]-22-(1H-indol-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-4-carboxylic acid
• IUPAC Traditional name: 19,34-bis(4-aminobutyl)-37-[2-(2-aminopropanamido)acetamido]-25,28-dibenzyl-31-(carbamoylmethyl)-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-13-[(4-hydroxyphenyl)methyl]-22-(1H-indol-2-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-4-carboxylic acid
• Synonyms: Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Tyr-Thr-Ser-Cys; [Tyr^11]-SOMATOSTATIN

Database IDs

• CAS Number: 59481-27-5
• PubChem SID: 162091418
• PubChem CID: 44134946

CALCULATED PROPERTIES

• Acid pKa: 2.8840423
• H Acceptors: 23
• H Donor: 23
• LogD (pH = 5.5): -13.980491
• LogD (pH = 7.4): -11.671024
• Log P: -9.450242
• Molar Refractivity: 422.2288 cm^3
• Polarizability: 166.62633 Å^3
• Polar Surface Area: 633.46 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02152996

Contains a disulfide bond between Cys3 and Cys14.