(3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-39-(3-amino-3-oxopropyl)-6-benzyl-15,18,24-tris(3-carbamimidamidopropyl)-36-[(1R)-1-hydroxyethyl]-9,30-bis(hydroxymethyl)-12,42-bis[(4-hydroxyphenyl)methyl]-27,33-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracontane-3-carboxamide

C89H119N27O21S — CID 175639529

About (3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-39-(3-amino-3-oxopropyl)-6-benzyl-15,18,24-tris(3-carbamimidamidopropyl)-36-[(1R)-1-hydroxyethyl]-9,30-bis(hydroxymethyl)-12,42-bis[(4-hydroxyphenyl)methyl]-27,33-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracontane-3-carboxamide

(3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-39-(3-amino-3-oxopropyl)-6-benzyl-15,18,24-tris(3-carbamimidamidopropyl)-36-[(1R)-1-hydroxyethyl]-9,30-bis(hydroxymethyl)-12,42-bis[(4-hydroxyphenyl)methyl]-27,33-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracontane-3-carboxamide (PubChem CID 175639529) has the molecular formula C89H119N27O21S and a molecular weight of 1935.17 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-39-(3-amino-3-oxopropyl)-6-benzyl-15,18,24-tris(3-carbamimidamidopropyl)-36-[(1R)-1-hydroxyethyl]-9,30-bis(hydroxymethyl)-12,42-bis[(4-hydroxyphenyl)methyl]-27,33-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracontane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-39-(3-amino-3-oxopropyl)-6-benzyl-15,18,24-tris(3-carbamimidamidopropyl)-36-[(1R)-1-hydroxyethyl]-9,30-bis(hydroxymethyl)-12,42-bis[(4-hydroxyphenyl)methyl]-27,33-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracontane-3-carboxamide
• PubChem CID: 175639529
• Molecular Formula: C89H119N27O21S
• Molecular Weight: 1935.17 g/mol
• Exact Mass: 1933.88
• IUPAC Name: (3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-39-(3-amino-3-oxopropyl)-6-benzyl-15,18,24-tris(3-carbamimidamidopropyl)-36-[(1R)-1-hydroxyethyl]-9,30-bis(hydroxymethyl)-12,42-bis[(4-hydroxyphenyl)methyl]-27,33-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracontane-3-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC1=O
• InChI: InChI=1S/C89H119N27O21S/c1-46(119)73-86(137)112-66(38-51-40-102-57-17-8-6-15-55(51)57)83(134)114-68(43-118)85(136)111-65(37-50-39-101-56-16-7-5-14-54(50)56)82(133)106-58(18-9-31-98-87(92)93)75(126)103-41-71(123)104-59(19-10-32-99-88(94)95)76(127)107-60(20-11-33-100-89(96)97)77(128)109-64(36-49-23-27-53(121)28-24-49)80(131)113-67(42-117)84(135)110-63(34-47-12-3-2-4-13-47)81(132)115-69(74(91)125)44-138-45-72(124)105-62(35-48-21-25-52(120)26-22-48)79(130)108-61(78(129)116-73)29-30-70(90)122/h2-8,12-17,21-28,39-40,46,58-69,73,101-102,117-121H,9-11,18-20,29-38,41-45H2,1H3,(H2,90,122)(H2,91,125)(H,103,126)(H,104,123)(H,105,124)(H,106,133)(H,107,127)(H,108,130)(H,109,128)(H,110,135)(H,111,136)(H,112,137)(H,113,131)(H,114,134)(H,115,132)(H,116,129)(H4,92,93,98)(H4,94,95,99)(H4,96,97,100)/t46-,58+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68+,69+,73+/m1/s1
• InChIKey: FWPBUWPWUYBMDJ-VZWZKYLVSA-N
• XLogP: -7.35
• TPSA: 812.01 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1935.17
LogP ≤ 5	-7.35
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	25

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,24S,27S,30S,33S,36S,39S,42R)-39-(3-amino-3-oxopropyl)-6-benzyl-15,18,24-tris(3-carbamimidamidopropyl)-36-[(1R)-1-hydroxyethyl]-9,30-bis(hydroxymethyl)-12,42-bis[(4-hydroxyphenyl)methyl]-27,33-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracontane-3-carboxamide?

The IUPAC name of (3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-39-(3-amino-3-oxopropyl)-6-benzyl-15,18,24-tris(3-carbamimidamidopropyl)-36-[(1R)-1-hydroxyethyl]-9,30-bis(hydroxymethyl)-12,42-bis[(4-hydroxyphenyl)methyl]-27,33-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracontane-3-carboxamide (CID 175639529) is (3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-39-(3-amino-3-oxopropyl)-6-benzyl-15,18,24-tris(3-carbamimidamidopropyl)-36-[(1R)-1-hydroxyethyl]-9,30-bis(hydroxymethyl)-12,42-bis[(4-hydroxyphenyl)methyl]-27,33-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracontane-3-carboxamide.

What is the SMILES notation for (3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-39-(3-amino-3-oxopropyl)-6-benzyl-15,18,24-tris(3-carbamimidamidopropyl)-36-[(1R)-1-hydroxyethyl]-9,30-bis(hydroxymethyl)-12,42-bis[(4-hydroxyphenyl)methyl]-27,33-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracontane-3-carboxamide?

The canonical SMILES for (3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-39-(3-amino-3-oxopropyl)-6-benzyl-15,18,24-tris(3-carbamimidamidopropyl)-36-[(1R)-1-hydroxyethyl]-9,30-bis(hydroxymethyl)-12,42-bis[(4-hydroxyphenyl)methyl]-27,33-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracontane-3-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC1=O.

What is the InChIKey of (3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-39-(3-amino-3-oxopropyl)-6-benzyl-15,18,24-tris(3-carbamimidamidopropyl)-36-[(1R)-1-hydroxyethyl]-9,30-bis(hydroxymethyl)-12,42-bis[(4-hydroxyphenyl)methyl]-27,33-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracontane-3-carboxamide?

The InChIKey is FWPBUWPWUYBMDJ-VZWZKYLVSA-N. The full InChI is InChI=1S/C89H119N27O21S/c1-46(119)73-86(137)112-66(38-51-40-102-57-17-8-6-15-55(51)57)83(134)114-68(43-118)85(136)111-65(37-50-39-101-56-16-7-5-14-54(50)56)82(133)106-58(18-9-31-98-87(92)93)75(126)103-41-71(123)104-59(19-10-32-99-88(94)95)76(127)107-60(20-11-33-100-89(96)97)77(128)109-64(36-49-23-27-53(121)28-24-49)80(131)113-67(42-117)84(135)110-63(34-47-12-3-2-4-13-47)81(132)115-69(74(91)125)44-138-45-72(124)105-62(35-48-21-25-52(120)26-22-48)79(130)108-61(78(129)116-73)29-30-70(90)122/h2-8,12-17,21-28,39-40,46,58-69,73,101-102,117-121H,9-11,18-20,29-38,41-45H2,1H3,(H2,90,122)(H2,91,125)(H,103,126)(H,104,123)(H,105,124)(H,106,133)(H,107,127)(H,108,130)(H,109,128)(H,110,135)(H,111,136)(H,112,137)(H,113,131)(H,114,134)(H,115,132)(H,116,129)(H4,92,93,98)(H4,94,95,99)(H4,96,97,100)/t46-,58+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68+,69+,73+/m1/s1.

What are the key properties of (3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-39-(3-amino-3-oxopropyl)-6-benzyl-15,18,24-tris(3-carbamimidamidopropyl)-36-[(1R)-1-hydroxyethyl]-9,30-bis(hydroxymethyl)-12,42-bis[(4-hydroxyphenyl)methyl]-27,33-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracontane-3-carboxamide?

(3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-39-(3-amino-3-oxopropyl)-6-benzyl-15,18,24-tris(3-carbamimidamidopropyl)-36-[(1R)-1-hydroxyethyl]-9,30-bis(hydroxymethyl)-12,42-bis[(4-hydroxyphenyl)methyl]-27,33-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracontane-3-carboxamide has a molecular weight of 1935.17 g/mol, XLogP of -7.35, 29 rotatable bonds, 32 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-39-(3-amino-3-oxopropyl)-6-benzyl-15,18,24-tris(3-carbamimidamidopropyl)-36-[(1R)-1-hydroxyethyl]-9,30-bis(hydroxymethyl)-12,42-bis[(4-hydroxyphenyl)methyl]-27,33-bis(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracontane-3-carboxamide is sourced from PubChem (CID 175639529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).