(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-33-(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-27-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide;methane

C90H130N24O18S — CID 161158448

About (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-33-(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-27-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-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-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-33-(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-27-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-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 161158448) has the molecular formula C90H130N24O18S and a molecular weight of 1868.25 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-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-33-(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-27-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-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-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-33-(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-27-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-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: 161158448
• Molecular Formula: C90H130N24O18S
• Molecular Weight: 1868.25 g/mol
• Exact Mass: 1866.97
• IUPAC Name: (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-33-(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-27-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-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](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ncccc23)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/C89H126N24O18S.CH4/c1-10-12-28-69-82(125)102-61(27-20-32-96-89(92)93)79(122)108-68(78(121)99-44-73(91)117)47-132-48-74(118)101-64(35-52-22-15-14-16-23-52)85(128)110(7)51(5)76(119)104-66(40-72(90)116)87(130)113-33-21-30-70(113)83(126)103-62(39-56-43-94-49-100-56)80(123)105-63(34-50(3)4)84(127)109(6)45-57(115)37-53(36-54-41-97-60-26-18-17-24-58(54)60)77(120)107-67(46-114)81(124)106-65(38-55-42-98-75-59(55)25-19-31-95-75)86(129)112(9)71(29-13-11-2)88(131)111(69)8;/h14-19,22-26,31,41-43,49-51,53,61-71,97,114H,10-13,20-21,27-30,32-40,44-48H2,1-9H3,(H2,90,116)(H2,91,117)(H,94,100)(H,95,98)(H,99,121)(H,101,118)(H,102,125)(H,103,126)(H,104,119)(H,105,123)(H,106,124)(H,107,120)(H,108,122)(H4,92,93,96);1H4/t51-,53+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-;/m0./s1
• InChIKey: UPPLIWGLOLECQH-KULPGXLDSA-N
• XLogP: -1.02
• TPSA: 621.98 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1868.25
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

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)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-33-(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-27-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-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-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-33-(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-27-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontane-15-carboxamide;methane (CID 161158448) is (3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-33-(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-27-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-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-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-33-(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-27-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-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-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-33-(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-27-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-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](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ncccc23)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-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-33-(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-27-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-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 UPPLIWGLOLECQH-KULPGXLDSA-N. The full InChI is InChI=1S/C89H126N24O18S.CH4/c1-10-12-28-69-82(125)102-61(27-20-32-96-89(92)93)79(122)108-68(78(121)99-44-73(91)117)47-132-48-74(118)101-64(35-52-22-15-14-16-23-52)85(128)110(7)51(5)76(119)104-66(40-72(90)116)87(130)113-33-21-30-70(113)83(126)103-62(39-56-43-94-49-100-56)80(123)105-63(34-50(3)4)84(127)109(6)45-57(115)37-53(36-54-41-97-60-26-18-17-24-58(54)60)77(120)107-67(46-114)81(124)106-65(38-55-42-98-75-59(55)25-19-31-95-75)86(129)112(9)71(29-13-11-2)88(131)111(69)8;/h14-19,22-26,31,41-43,49-51,53,61-71,97,114H,10-13,20-21,27-30,32-40,44-48H2,1-9H3,(H2,90,116)(H2,91,117)(H,94,100)(H,95,98)(H,99,121)(H,101,118)(H,102,125)(H,103,126)(H,104,119)(H,105,123)(H,106,124)(H,107,120)(H,108,122)(H4,92,93,96);1H4/t51-,53+,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,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-33-(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-27-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-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-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-33-(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-27-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-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 1868.25 g/mol, XLogP of -1.02, 26 rotatable bonds, 18 hydrogen bond donors, and 22 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-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-33-(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-27-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-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 161158448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).