N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxamide;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane

C78H81N9O9 — CID 158306879

IUPACN-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxamide;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane
SMILESC.C.NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCCC1.O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCCC1
InChIInChI=1S/C38H37N5O4.C38H36N4O5.2CH4/c39-36(45)34(20-27-22-40-32-17-14-29(44)21-31(27)32)42-38(46)26-13-18-35-33(19-26)41-37(43(35)28-9-5-2-6-10-28)25-11-15-30(16-12-25)47-23-24-7-3-1-4-8-24;43-29-14-17-32-31(21-29)27(22-39-32)20-34(38(45)46)41-37(44)26-13-18-35-33(19-26)40-36(42(35)28-9-5-2-6-10-28)25-11-15-30(16-12-25)47-23-24-7-3-1-4-8-24;;/h1,3-4,7-8,11-19,21-22,28,34,40,44H,2,5-6,9-10,20,23H2,(H2,39,45)(H,42,46);1,3-4,7-8,11-19,21-22,28,34,39,43H,2,5-6,9-10,20,23H2,(H,41,44)(H,45,46);2*1H4/t2*34-;;/m00../s1
InChIKeyGNENAOCYIXOWJZ-IVKWAZPDSA-N
MW1288.56 g/mol
LogP15.47
Rot. Bonds20

About N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxamide;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane

N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxamide;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane (PubChem CID 158306879) has the molecular formula C78H81N9O9 and a molecular weight of 1288.56 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxamide;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxamide;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane
PubChem CID158306879
Molecular FormulaC78H81N9O9
Molecular Weight1288.56 g/mol
Exact Mass1287.62
IUPAC NameN-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxamide;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane
SMILESC.C.NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCCC1.O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCCC1
InChIInChI=1S/C38H37N5O4.C38H36N4O5.2CH4/c39-36(45)34(20-27-22-40-32-17-14-29(44)21-31(27)32)42-38(46)26-13-18-35-33(19-26)41-37(43(35)28-9-5-2-6-10-28)25-11-15-30(16-12-25)47-23-24-7-3-1-4-8-24;43-29-14-17-32-31(21-29)27(22-39-32)20-34(38(45)46)41-37(44)26-13-18-35-33(19-26)40-36(42(35)28-9-5-2-6-10-28)25-11-15-30(16-12-25)47-23-24-7-3-1-4-8-24;;/h1,3-4,7-8,11-19,21-22,28,34,40,44H,2,5-6,9-10,20,23H2,(H2,39,45)(H,42,46);1,3-4,7-8,11-19,21-22,28,34,39,43H,2,5-6,9-10,20,23H2,(H,41,44)(H,45,46);2*1H4/t2*34-;;/m00../s1
InChIKeyGNENAOCYIXOWJZ-IVKWAZPDSA-N
XLogP15.47
TPSA264.73 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001288.56
LogP ≤ 515.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxamide;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane with MolForge

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Related Compounds

Velpatasvir
CID 67683363
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67681739
methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682380
methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682413
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682880
2-Desmethyl-3-methylvelpatasvir
CID 86688348
methyl {(2S)-1-[(2S,5 S)-2-(9-{2-[(2S,4S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
CID 86688381
(2S)-3-[5-(carboxymethyloxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491062
methyl (2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 491127
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491128
3-{(S)-2-Carboxy-2-[(1-cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-ethyl}-1H-indole-5-carboxylic acid
CID 491140
(2S)-3-(5-carbamoyl-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491141

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxamide;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane?
The IUPAC name of N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxamide;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane (CID 158306879) is N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxamide;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane.
What is the SMILES notation for N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxamide;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane?
The canonical SMILES for N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxamide;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane is C.C.NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCCC1.O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCCC1.
What is the InChIKey of N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxamide;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane?
The InChIKey is GNENAOCYIXOWJZ-IVKWAZPDSA-N. The full InChI is InChI=1S/C38H37N5O4.C38H36N4O5.2CH4/c39-36(45)34(20-27-22-40-32-17-14-29(44)21-31(27)32)42-38(46)26-13-18-35-33(19-26)41-37(43(35)28-9-5-2-6-10-28)25-11-15-30(16-12-25)47-23-24-7-3-1-4-8-24;43-29-14-17-32-31(21-29)27(22-39-32)20-34(38(45)46)41-37(44)26-13-18-35-33(19-26)40-36(42(35)28-9-5-2-6-10-28)25-11-15-30(16-12-25)47-23-24-7-3-1-4-8-24;;/h1,3-4,7-8,11-19,21-22,28,34,40,44H,2,5-6,9-10,20,23H2,(H2,39,45)(H,42,46);1,3-4,7-8,11-19,21-22,28,34,39,43H,2,5-6,9-10,20,23H2,(H,41,44)(H,45,46);2*1H4/t2*34-;;/m00../s1.
What are the key properties of N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxamide;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane?
N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxamide;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane has a molecular weight of 1288.56 g/mol, XLogP of 15.47, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxamide;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane is sourced from PubChem (CID 158306879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).