(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-24-(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-33-phenyl-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide

C79H102N20O15S — CID 153485221

About (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-24-(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-33-phenyl-6,15-di(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,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-24-(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-33-phenyl-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide (PubChem CID 153485221) has the molecular formula C79H102N20O15S and a molecular weight of 1603.88 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-24-(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-33-phenyl-6,15-di(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,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-24-(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-33-phenyl-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide
• PubChem CID: 153485221
• Molecular Formula: C79H102N20O15S
• Molecular Weight: 1603.88 g/mol
• Exact Mass: 1602.76
• IUPAC Name: (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-24-(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-33-phenyl-6,15-di(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)CNC(=O)[C@H](CO)NC(=O)[C@H](c2ccccc2)NC(=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](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C79H102N20O15S/c1-42(2)65-76(112)91-55(25-14-15-29-80)71(107)92-57(33-48-36-86-52-23-12-10-21-50(48)52)74(110)98-66(43(3)4)77(113)96-61(68(82)104)40-115-41-64(103)90-56(32-44-27-28-45-17-8-9-20-47(45)31-44)73(109)99-67(46-18-6-5-7-19-46)78(114)95-60(39-100)69(105)88-38-63(102)89-54(26-16-30-85-79(83)84)70(106)94-59(35-62(81)101)72(108)93-58(75(111)97-65)34-49-37-87-53-24-13-11-22-51(49)53/h5-13,17-24,27-28,31,36-37,42-43,54-61,65-67,86-87,100H,14-16,25-26,29-30,32-35,38-41,80H2,1-4H3,(H2,81,101)(H2,82,104)(H,88,105)(H,89,102)(H,90,103)(H,91,112)(H,92,107)(H,93,108)(H,94,106)(H,95,114)(H,96,113)(H,97,111)(H,98,110)(H,99,109)(H4,83,84,85)/t54-,55-,56-,57-,58-,59-,60-,61-,65-,66-,67-/m0/s1
• InChIKey: GQHRMOJNHVKRIJ-SRINTGGLSA-N
• XLogP: -1.54
• TPSA: 575.11 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1603.88
LogP ≤ 5	-1.54
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,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-24-(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-33-phenyl-6,15-di(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,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-24-(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-33-phenyl-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide (CID 153485221) is (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-24-(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-33-phenyl-6,15-di(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,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-24-(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-33-phenyl-6,15-di(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,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-24-(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-33-phenyl-6,15-di(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)CNC(=O)[C@H](CO)NC(=O)[C@H](c2ccccc2)NC(=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](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-24-(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-33-phenyl-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

The InChIKey is GQHRMOJNHVKRIJ-SRINTGGLSA-N. The full InChI is InChI=1S/C79H102N20O15S/c1-42(2)65-76(112)91-55(25-14-15-29-80)71(107)92-57(33-48-36-86-52-23-12-10-21-50(48)52)74(110)98-66(43(3)4)77(113)96-61(68(82)104)40-115-41-64(103)90-56(32-44-27-28-45-17-8-9-20-47(45)31-44)73(109)99-67(46-18-6-5-7-19-46)78(114)95-60(39-100)69(105)88-38-63(102)89-54(26-16-30-85-79(83)84)70(106)94-59(35-62(81)101)72(108)93-58(75(111)97-65)34-49-37-87-53-24-13-11-22-51(49)53/h5-13,17-24,27-28,31,36-37,42-43,54-61,65-67,86-87,100H,14-16,25-26,29-30,32-35,38-41,80H2,1-4H3,(H2,81,101)(H2,82,104)(H,88,105)(H,89,102)(H,90,103)(H,91,112)(H,92,107)(H,93,108)(H,94,106)(H,95,114)(H,96,113)(H,97,111)(H,98,110)(H,99,109)(H4,83,84,85)/t54-,55-,56-,57-,58-,59-,60-,61-,65-,66-,67-/m0/s1.

What are the key properties of (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-24-(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-33-phenyl-6,15-di(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,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-24-(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-33-phenyl-6,15-di(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 1603.88 g/mol, XLogP of -1.54, 21 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,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-24-(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-33-phenyl-6,15-di(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 153485221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).