(3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-36-(3-amino-3-oxopropyl)-9,24-bis(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-6,30-bis(hydroxymethyl)-12,27,42-tris[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-18-methyl-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

C81H109N25O22S — CID 175639544

About (3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-36-(3-amino-3-oxopropyl)-9,24-bis(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-6,30-bis(hydroxymethyl)-12,27,42-tris[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-18-methyl-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)-36-(3-amino-3-oxopropyl)-9,24-bis(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-6,30-bis(hydroxymethyl)-12,27,42-tris[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-18-methyl-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 175639544) has the molecular formula C81H109N25O22S and a molecular weight of 1816.98 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-36-(3-amino-3-oxopropyl)-9,24-bis(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-6,30-bis(hydroxymethyl)-12,27,42-tris[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-18-methyl-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)-36-(3-amino-3-oxopropyl)-9,24-bis(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-6,30-bis(hydroxymethyl)-12,27,42-tris[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-18-methyl-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: 175639544
• Molecular Formula: C81H109N25O22S
• Molecular Weight: 1816.98 g/mol
• Exact Mass: 1815.79
• IUPAC Name: (3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-36-(3-amino-3-oxopropyl)-9,24-bis(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-6,30-bis(hydroxymethyl)-12,27,42-tris[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-18-methyl-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)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)CNC1=O
• InChI: InChI=1S/C81H109N25O22S/c1-40-68(117)106-66(41(2)109)79(128)102-57(29-44-15-21-49(112)22-16-44)74(123)97-53(10-6-26-90-81(86)87)70(119)103-61(36-108)78(127)105-62(67(83)116)37-129-38-65(115)95-55(27-42-11-17-47(110)18-12-42)72(121)101-59(31-46-33-88-39-93-46)76(125)98-54(23-24-63(82)113)71(120)100-58(30-45-32-91-51-8-4-3-7-50(45)51)75(124)104-60(35-107)77(126)99-56(28-43-13-19-48(111)20-14-43)73(122)96-52(9-5-25-89-80(84)85)69(118)92-34-64(114)94-40/h3-4,7-8,11-22,32-33,39-41,52-62,66,91,107-112H,5-6,9-10,23-31,34-38H2,1-2H3,(H2,82,113)(H2,83,116)(H,88,93)(H,92,118)(H,94,114)(H,95,115)(H,96,122)(H,97,123)(H,98,125)(H,99,126)(H,100,120)(H,101,121)(H,102,128)(H,103,119)(H,104,124)(H,105,127)(H,106,117)(H4,84,85,89)(H4,86,87,90)/t40-,41+,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,62-,66-/m0/s1
• InChIKey: OIIFICABEZSRSX-OEEIWNNFSA-N
• XLogP: -8.65
• TPSA: 783.23 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1816.98
LogP ≤ 5	-8.65
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	26

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)-36-(3-amino-3-oxopropyl)-9,24-bis(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-6,30-bis(hydroxymethyl)-12,27,42-tris[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-18-methyl-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)-36-(3-amino-3-oxopropyl)-9,24-bis(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-6,30-bis(hydroxymethyl)-12,27,42-tris[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-18-methyl-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 175639544) is (3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-36-(3-amino-3-oxopropyl)-9,24-bis(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-6,30-bis(hydroxymethyl)-12,27,42-tris[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-18-methyl-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)-36-(3-amino-3-oxopropyl)-9,24-bis(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-6,30-bis(hydroxymethyl)-12,27,42-tris[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-18-methyl-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)-36-(3-amino-3-oxopropyl)-9,24-bis(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-6,30-bis(hydroxymethyl)-12,27,42-tris[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-18-methyl-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)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)CNC1=O.

What is the InChIKey of (3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-36-(3-amino-3-oxopropyl)-9,24-bis(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-6,30-bis(hydroxymethyl)-12,27,42-tris[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-18-methyl-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 OIIFICABEZSRSX-OEEIWNNFSA-N. The full InChI is InChI=1S/C81H109N25O22S/c1-40-68(117)106-66(41(2)109)79(128)102-57(29-44-15-21-49(112)22-16-44)74(123)97-53(10-6-26-90-81(86)87)70(119)103-61(36-108)78(127)105-62(67(83)116)37-129-38-65(115)95-55(27-42-11-17-47(110)18-12-42)72(121)101-59(31-46-33-88-39-93-46)76(125)98-54(23-24-63(82)113)71(120)100-58(30-45-32-91-51-8-4-3-7-50(45)51)75(124)104-60(35-107)77(126)99-56(28-43-13-19-48(111)20-14-43)73(122)96-52(9-5-25-89-80(84)85)69(118)92-34-64(114)94-40/h3-4,7-8,11-22,32-33,39-41,52-62,66,91,107-112H,5-6,9-10,23-31,34-38H2,1-2H3,(H2,82,113)(H2,83,116)(H,88,93)(H,92,118)(H,94,114)(H,95,115)(H,96,122)(H,97,123)(H,98,125)(H,99,126)(H,100,120)(H,101,121)(H,102,128)(H,103,119)(H,104,124)(H,105,127)(H,106,117)(H4,84,85,89)(H4,86,87,90)/t40-,41+,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,62-,66-/m0/s1.

What are the key properties of (3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-36-(3-amino-3-oxopropyl)-9,24-bis(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-6,30-bis(hydroxymethyl)-12,27,42-tris[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-18-methyl-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)-36-(3-amino-3-oxopropyl)-9,24-bis(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-6,30-bis(hydroxymethyl)-12,27,42-tris[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-18-methyl-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 1816.98 g/mol, XLogP of -8.65, 25 rotatable bonds, 30 hydrogen bond donors, and 26 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)-36-(3-amino-3-oxopropyl)-9,24-bis(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-6,30-bis(hydroxymethyl)-12,27,42-tris[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-18-methyl-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 175639544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).