(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-9-[[4-(methanesulfonamido)phenyl]methyl]-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide

C91H130N24O20S2 — CID 149038297

About (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-9-[[4-(methanesulfonamido)phenyl]methyl]-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide

(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-9-[[4-(methanesulfonamido)phenyl]methyl]-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide (PubChem CID 149038297) has the molecular formula C91H130N24O20S2 and a molecular weight of 1944.32 g/mol. Its IUPAC name is (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-9-[[4-(methanesulfonamido)phenyl]methyl]-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-9-[[4-(methanesulfonamido)phenyl]methyl]-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide
• PubChem CID: 149038297
• Molecular Formula: C91H130N24O20S2
• Molecular Weight: 1944.32 g/mol
• Exact Mass: 1942.93
• IUPAC Name: (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-9-[[4-(methanesulfonamido)phenyl]methyl]-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[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)CC(=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](Cc2ccc(NS(C)(=O)=O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C91H130N24O20S2/c1-11-13-26-72-84(127)103-64(25-19-33-97-91(94)95)81(124)109-71(80(123)100-45-76(93)119)48-136-49-77(120)102-67(36-53-29-31-57(32-30-53)110-137(10,134)135)87(130)112(7)52(5)78(121)105-69(41-75(92)118)89(132)115-34-20-28-73(115)85(128)104-65(40-58-44-96-50-101-58)82(125)106-66(35-51(3)4)86(129)111(6)46-59(117)38-54(37-55-42-98-62-23-17-15-21-60(55)62)79(122)108-70(47-116)83(126)107-68(39-56-43-99-63-24-18-16-22-61(56)63)88(131)114(9)74(27-14-12-2)90(133)113(72)8/h15-18,21-24,29-32,42-44,50-52,54,64-74,98-99,110,116H,11-14,19-20,25-28,33-41,45-49H2,1-10H3,(H2,92,118)(H2,93,119)(H,96,101)(H,100,123)(H,102,120)(H,103,127)(H,104,128)(H,105,121)(H,106,125)(H,107,126)(H,108,122)(H,109,124)(H4,94,95,97)/t52-,54+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1
• InChIKey: QHBGDFKZBXOUOU-XFACSXPLSA-N
• XLogP: -1.68
• TPSA: 655.26 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1944.32
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

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,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-9-[[4-(methanesulfonamido)phenyl]methyl]-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The IUPAC name of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-9-[[4-(methanesulfonamido)phenyl]methyl]-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide (CID 149038297) is (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-9-[[4-(methanesulfonamido)phenyl]methyl]-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide.

What is the SMILES notation for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-9-[[4-(methanesulfonamido)phenyl]methyl]-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The canonical SMILES for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-9-[[4-(methanesulfonamido)phenyl]methyl]-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[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)CC(=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](Cc2ccc(NS(C)(=O)=O)cc2)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,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-9-[[4-(methanesulfonamido)phenyl]methyl]-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The InChIKey is QHBGDFKZBXOUOU-XFACSXPLSA-N. The full InChI is InChI=1S/C91H130N24O20S2/c1-11-13-26-72-84(127)103-64(25-19-33-97-91(94)95)81(124)109-71(80(123)100-45-76(93)119)48-136-49-77(120)102-67(36-53-29-31-57(32-30-53)110-137(10,134)135)87(130)112(7)52(5)78(121)105-69(41-75(92)118)89(132)115-34-20-28-73(115)85(128)104-65(40-58-44-96-50-101-58)82(125)106-66(35-51(3)4)86(129)111(6)46-59(117)38-54(37-55-42-98-62-23-17-15-21-60(55)62)79(122)108-70(47-116)83(126)107-68(39-56-43-99-63-24-18-16-22-61(56)63)88(131)114(9)74(27-14-12-2)90(133)113(72)8/h15-18,21-24,29-32,42-44,50-52,54,64-74,98-99,110,116H,11-14,19-20,25-28,33-41,45-49H2,1-10H3,(H2,92,118)(H2,93,119)(H,96,101)(H,100,123)(H,102,120)(H,103,127)(H,104,128)(H,105,121)(H,106,125)(H,107,126)(H,108,122)(H,109,124)(H4,94,95,97)/t52-,54+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1.

What are the key properties of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-9-[[4-(methanesulfonamido)phenyl]methyl]-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-9-[[4-(methanesulfonamido)phenyl]methyl]-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide has a molecular weight of 1944.32 g/mol, XLogP of -1.68, 28 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-9-[[4-(methanesulfonamido)phenyl]methyl]-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide is sourced from PubChem (CID 149038297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).