(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21-but-3-enyl-18-(3-carbamimidamidopropyl)-24-hex-5-enyl-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide;methane

C93H131N23O18S — CID 157181154

About (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21-but-3-enyl-18-(3-carbamimidamidopropyl)-24-hex-5-enyl-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide;methane

(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21-but-3-enyl-18-(3-carbamimidamidopropyl)-24-hex-5-enyl-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide;methane (PubChem CID 157181154) has the molecular formula C93H131N23O18S and a molecular weight of 1891.28 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)-9-benzyl-21-but-3-enyl-18-(3-carbamimidamidopropyl)-24-hex-5-enyl-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide;methane.

Molecular Properties

• Compound Name: (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21-but-3-enyl-18-(3-carbamimidamidopropyl)-24-hex-5-enyl-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide;methane
• PubChem CID: 157181154
• Molecular Formula: C93H131N23O18S
• Molecular Weight: 1891.28 g/mol
• Exact Mass: 1889.98
• IUPAC Name: (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21-but-3-enyl-18-(3-carbamimidamidopropyl)-24-hex-5-enyl-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide;methane
• SMILES: C.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCC=C)N(C)C(=O)[C@H](CCCCC=C)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](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C92H127N23O18S.CH4/c1-10-12-14-18-33-75-91(133)113(8)73(32-13-11-2)85(127)104-65(31-23-35-98-92(95)96)82(124)110-72(81(123)101-47-77(94)119)50-134-51-78(120)103-68(38-55-25-16-15-17-26-55)88(130)112(7)54(5)79(121)106-70(43-76(93)118)90(132)115-36-24-34-74(115)86(128)105-66(42-59-46-97-52-102-59)83(125)107-67(37-53(3)4)87(129)111(6)48-60(117)40-56(39-57-44-99-63-29-21-19-27-61(57)63)80(122)109-71(49-116)84(126)108-69(89(131)114(75)9)41-58-45-100-64-30-22-20-28-62(58)64;/h10-11,15-17,19-22,25-30,44-46,52-54,56,65-75,99-100,116H,1-2,12-14,18,23-24,31-43,47-51H2,3-9H3,(H2,93,118)(H2,94,119)(H,97,102)(H,101,123)(H,103,120)(H,104,127)(H,105,128)(H,106,121)(H,107,125)(H,108,126)(H,109,122)(H,110,124)(H4,95,96,98);1H4/t54-,56+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-;/m0./s1
• InChIKey: AOOUJGZXJZNQAT-HRTYVWCLSA-N
• XLogP: -0.08
• TPSA: 609.09 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1891.28
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	18
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'}, {'alert_name': 'isolated_alkene', '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)-9-benzyl-21-but-3-enyl-18-(3-carbamimidamidopropyl)-24-hex-5-enyl-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide;methane?

The IUPAC name of (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21-but-3-enyl-18-(3-carbamimidamidopropyl)-24-hex-5-enyl-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide;methane (CID 157181154) is (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21-but-3-enyl-18-(3-carbamimidamidopropyl)-24-hex-5-enyl-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide;methane.

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)-9-benzyl-21-but-3-enyl-18-(3-carbamimidamidopropyl)-24-hex-5-enyl-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide;methane?

The canonical SMILES for (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21-but-3-enyl-18-(3-carbamimidamidopropyl)-24-hex-5-enyl-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide;methane is C.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCC=C)N(C)C(=O)[C@H](CCCCC=C)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](Cc2ccccc2)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)-9-benzyl-21-but-3-enyl-18-(3-carbamimidamidopropyl)-24-hex-5-enyl-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide;methane?

The InChIKey is AOOUJGZXJZNQAT-HRTYVWCLSA-N. The full InChI is InChI=1S/C92H127N23O18S.CH4/c1-10-12-14-18-33-75-91(133)113(8)73(32-13-11-2)85(127)104-65(31-23-35-98-92(95)96)82(124)110-72(81(123)101-47-77(94)119)50-134-51-78(120)103-68(38-55-25-16-15-17-26-55)88(130)112(7)54(5)79(121)106-70(43-76(93)118)90(132)115-36-24-34-74(115)86(128)105-66(42-59-46-97-52-102-59)83(125)107-67(37-53(3)4)87(129)111(6)48-60(117)40-56(39-57-44-99-63-29-21-19-27-61(57)63)80(122)109-71(49-116)84(126)108-69(89(131)114(75)9)41-58-45-100-64-30-22-20-28-62(58)64;/h10-11,15-17,19-22,25-30,44-46,52-54,56,65-75,99-100,116H,1-2,12-14,18,23-24,31-43,47-51H2,3-9H3,(H2,93,118)(H2,94,119)(H,97,102)(H,101,123)(H,103,120)(H,104,127)(H,105,128)(H,106,121)(H,107,125)(H,108,126)(H,109,122)(H,110,124)(H4,95,96,98);1H4/t54-,56+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-;/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)-9-benzyl-21-but-3-enyl-18-(3-carbamimidamidopropyl)-24-hex-5-enyl-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide;methane?

(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21-but-3-enyl-18-(3-carbamimidamidopropyl)-24-hex-5-enyl-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide;methane has a molecular weight of 1891.28 g/mol, XLogP of -0.08, 28 rotatable bonds, 18 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,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21-but-3-enyl-18-(3-carbamimidamidopropyl)-24-hex-5-enyl-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-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide;methane is sourced from PubChem (CID 157181154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).