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

C78H108N20O15S — CID 153485288

About (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-15-butyl-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-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,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-15-butyl-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-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide (PubChem CID 153485288) has the molecular formula C78H108N20O15S and a molecular weight of 1597.91 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)-33-[(2S)-butan-2-yl]-15-butyl-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-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,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-15-butyl-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-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide
• PubChem CID: 153485288
• Molecular Formula: C78H108N20O15S
• Molecular Weight: 1597.91 g/mol
• Exact Mass: 1596.80
• IUPAC Name: (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-15-butyl-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-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)CNC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)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](CCCC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C78H108N20O15S/c1-6-8-22-54-70(106)90-55(25-15-16-29-79)71(107)92-58(34-48-37-86-52-24-14-12-21-50(48)52)75(111)97-65(42(3)4)76(112)96-61(67(81)103)40-114-41-64(102)89-56(32-44-27-28-45-18-9-10-19-46(45)31-44)74(110)98-66(43(5)7-2)77(113)95-60(39-99)68(104)87-38-63(101)88-53(26-17-30-84-78(82)83)69(105)94-59(35-62(80)100)73(109)93-57(72(108)91-54)33-47-36-85-51-23-13-11-20-49(47)51/h9-14,18-21,23-24,27-28,31,36-37,42-43,53-61,65-66,85-86,99H,6-8,15-17,22,25-26,29-30,32-35,38-41,79H2,1-5H3,(H2,80,100)(H2,81,103)(H,87,104)(H,88,101)(H,89,102)(H,90,106)(H,91,108)(H,92,107)(H,93,109)(H,94,105)(H,95,113)(H,96,112)(H,97,111)(H,98,110)(H4,82,83,84)/t43-,53-,54-,55-,56-,57-,58-,59-,60-,61-,65-,66-/m0/s1
• InChIKey: PZIIMSTVRINPJN-WVGRDXMESA-N
• XLogP: -1.34
• TPSA: 575.11 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1597.91
LogP ≤ 5	-1.34
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)-33-[(2S)-butan-2-yl]-15-butyl-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-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,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-15-butyl-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-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide (CID 153485288) is (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-15-butyl-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-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,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-15-butyl-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-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,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-15-butyl-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-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)CNC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)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](CCCC)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)-33-[(2S)-butan-2-yl]-15-butyl-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-6-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

The InChIKey is PZIIMSTVRINPJN-WVGRDXMESA-N. The full InChI is InChI=1S/C78H108N20O15S/c1-6-8-22-54-70(106)90-55(25-15-16-29-79)71(107)92-58(34-48-37-86-52-24-14-12-21-50(48)52)75(111)97-65(42(3)4)76(112)96-61(67(81)103)40-114-41-64(102)89-56(32-44-27-28-45-18-9-10-19-46(45)31-44)74(110)98-66(43(5)7-2)77(113)95-60(39-99)68(104)87-38-63(101)88-53(26-17-30-84-78(82)83)69(105)94-59(35-62(80)100)73(109)93-57(72(108)91-54)33-47-36-85-51-23-13-11-20-49(47)51/h9-14,18-21,23-24,27-28,31,36-37,42-43,53-61,65-66,85-86,99H,6-8,15-17,22,25-26,29-30,32-35,38-41,79H2,1-5H3,(H2,80,100)(H2,81,103)(H,87,104)(H,88,101)(H,89,102)(H,90,106)(H,91,108)(H,92,107)(H,93,109)(H,94,105)(H,95,113)(H,96,112)(H,97,111)(H,98,110)(H4,82,83,84)/t43-,53-,54-,55-,56-,57-,58-,59-,60-,61-,65-,66-/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)-33-[(2S)-butan-2-yl]-15-butyl-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-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,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-15-butyl-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-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 1597.91 g/mol, XLogP of -1.34, 24 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)-33-[(2S)-butan-2-yl]-15-butyl-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-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 153485288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).