(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(3-chlorophenyl)methyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide

C89H125ClN24O18S — CID 121390311

About (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(3-chlorophenyl)methyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide

(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(3-chlorophenyl)methyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide (PubChem CID 121390311) has the molecular formula C89H125ClN24O18S and a molecular weight of 1886.65 g/mol. Its IUPAC name is (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(3-chlorophenyl)methyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(3-chlorophenyl)methyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide
• PubChem CID: 121390311
• Molecular Formula: C89H125ClN24O18S
• Molecular Weight: 1886.65 g/mol
• Exact Mass: 1884.90
• IUPAC Name: (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(3-chlorophenyl)methyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C89H125ClN24O18S/c1-10-12-28-69-82(126)103-60(27-19-31-96-89(93)94)78(122)109-68(77(121)99-43-73(92)117)46-133-47-75(119)102-64(35-51-21-18-22-54(90)34-51)85(129)111(7)50(5)76(120)105-66(39-72(91)116)87(131)114-32-20-30-70(114)83(127)104-62(38-55-42-95-48-100-55)80(124)106-63(33-49(3)4)84(128)110(6)44-74(118)101-61(36-52-40-97-58-25-16-14-23-56(52)58)79(123)108-67(45-115)81(125)107-65(37-53-41-98-59-26-17-15-24-57(53)59)86(130)113(9)71(29-13-11-2)88(132)112(69)8/h14-18,21-26,34,40-42,48-50,60-71,97-98,115H,10-13,19-20,27-33,35-39,43-47H2,1-9H3,(H2,91,116)(H2,92,117)(H,95,100)(H,99,121)(H,101,118)(H,102,119)(H,103,126)(H,104,127)(H,105,120)(H,106,124)(H,107,125)(H,108,123)(H,109,122)(H4,93,94,96)/t50-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
• InChIKey: JWLWXIRAVUEHJK-CRWNNNJRSA-N
• XLogP: -1.48
• TPSA: 621.12 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1886.65
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

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 (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(3-chlorophenyl)methyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The IUPAC name of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(3-chlorophenyl)methyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide (CID 121390311) is (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(3-chlorophenyl)methyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide.

What is the SMILES notation for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(3-chlorophenyl)methyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The canonical SMILES for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(3-chlorophenyl)methyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(3-chlorophenyl)methyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The InChIKey is JWLWXIRAVUEHJK-CRWNNNJRSA-N. The full InChI is InChI=1S/C89H125ClN24O18S/c1-10-12-28-69-82(126)103-60(27-19-31-96-89(93)94)78(122)109-68(77(121)99-43-73(92)117)46-133-47-75(119)102-64(35-51-21-18-22-54(90)34-51)85(129)111(7)50(5)76(120)105-66(39-72(91)116)87(131)114-32-20-30-70(114)83(127)104-62(38-55-42-95-48-100-55)80(124)106-63(33-49(3)4)84(128)110(6)44-74(118)101-61(36-52-40-97-58-25-16-14-23-56(52)58)79(123)108-67(45-115)81(125)107-65(37-53-41-98-59-26-17-15-24-57(53)59)86(130)113(9)71(29-13-11-2)88(132)112(69)8/h14-18,21-26,34,40-42,48-50,60-71,97-98,115H,10-13,19-20,27-33,35-39,43-47H2,1-9H3,(H2,91,116)(H2,92,117)(H,95,100)(H,99,121)(H,101,118)(H,102,119)(H,103,126)(H,104,127)(H,105,120)(H,106,124)(H,107,125)(H,108,123)(H,109,122)(H4,93,94,96)/t50-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1.

What are the key properties of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(3-chlorophenyl)methyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(3-chlorophenyl)methyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide has a molecular weight of 1886.65 g/mol, XLogP of -1.48, 26 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-9-[(3-chlorophenyl)methyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-carboxamide is sourced from PubChem (CID 121390311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).