(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-24-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-15-butyl-33-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12-phenyl-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide

C80H104N20O15S — CID 159638597

About (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-24-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-15-butyl-33-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12-phenyl-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide

(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-24-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-15-butyl-33-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12-phenyl-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide (PubChem CID 159638597) has the molecular formula C80H104N20O15S and a molecular weight of 1617.90 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-24-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-15-butyl-33-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12-phenyl-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-24-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-15-butyl-33-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12-phenyl-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide
• PubChem CID: 159638597
• Molecular Formula: C80H104N20O15S
• Molecular Weight: 1617.90 g/mol
• Exact Mass: 1616.77
• IUPAC Name: (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-24-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-15-butyl-33-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12-phenyl-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC1=O
• InChI: InChI=1S/C80H104N20O15S/c1-4-5-24-56-73(109)100-68(47-19-7-6-8-20-47)79(115)96-60(36-50-39-88-54-26-14-12-23-52(50)54)77(113)99-67(44(2)3)78(114)98-63(69(83)105)42-116-43-66(104)91-58(34-45-29-30-46-18-9-10-21-48(46)33-45)74(110)93-57(28-17-32-86-80(84)85)72(108)97-62(41-101)70(106)89-40-65(103)90-55(27-15-16-31-81)71(107)95-61(37-64(82)102)76(112)94-59(75(111)92-56)35-49-38-87-53-25-13-11-22-51(49)53/h6-14,18-23,25-26,29-30,33,38-39,44,55-63,67-68,87-88,101H,4-5,15-17,24,27-28,31-32,34-37,40-43,81H2,1-3H3,(H2,82,102)(H2,83,105)(H,89,106)(H,90,103)(H,91,104)(H,92,111)(H,93,110)(H,94,112)(H,95,107)(H,96,115)(H,97,108)(H,98,114)(H,99,113)(H,100,109)(H4,84,85,86)/t55-,56-,57-,58+,59-,60-,61-,62-,63-,67-,68-/m0/s1
• InChIKey: MZBSOLFUTXUEEX-AEGACTQFSA-N
• XLogP: -1.01
• TPSA: 575.11 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1617.90
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-24-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-15-butyl-33-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12-phenyl-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

The IUPAC name of (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-24-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-15-butyl-33-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12-phenyl-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide (CID 159638597) is (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-24-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-15-butyl-33-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12-phenyl-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide.

What is the SMILES notation for (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-24-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-15-butyl-33-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12-phenyl-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

The canonical SMILES for (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-24-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-15-butyl-33-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12-phenyl-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC1=O.

What is the InChIKey of (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-24-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-15-butyl-33-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12-phenyl-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

The InChIKey is MZBSOLFUTXUEEX-AEGACTQFSA-N. The full InChI is InChI=1S/C80H104N20O15S/c1-4-5-24-56-73(109)100-68(47-19-7-6-8-20-47)79(115)96-60(36-50-39-88-54-26-14-12-23-52(50)54)77(113)99-67(44(2)3)78(114)98-63(69(83)105)42-116-43-66(104)91-58(34-45-29-30-46-18-9-10-21-48(46)33-45)74(110)93-57(28-17-32-86-80(84)85)72(108)97-62(41-101)70(106)89-40-65(103)90-55(27-15-16-31-81)71(107)95-61(37-64(82)102)76(112)94-59(75(111)92-56)35-49-38-87-53-25-13-11-22-51(49)53/h6-14,18-23,25-26,29-30,33,38-39,44,55-63,67-68,87-88,101H,4-5,15-17,24,27-28,31-32,34-37,40-43,81H2,1-3H3,(H2,82,102)(H2,83,105)(H,89,106)(H,90,103)(H,91,104)(H,92,111)(H,93,110)(H,94,112)(H,95,107)(H,96,115)(H,97,108)(H,98,114)(H,99,113)(H,100,109)(H4,84,85,86)/t55-,56-,57-,58+,59-,60-,61-,62-,63-,67-,68-/m0/s1.

What are the key properties of (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-24-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-15-butyl-33-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12-phenyl-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-24-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-15-butyl-33-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12-phenyl-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide has a molecular weight of 1617.90 g/mol, XLogP of -1.01, 23 rotatable bonds, 21 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-24-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-15-butyl-33-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12-phenyl-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide is sourced from PubChem (CID 159638597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).