sodium;2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-methoxy-3-(5-nitro-1H-indol-3-yl)-1-oxopropan-2-yl]azanium;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoate;hydroxide

C89H89N15NaO20+ — CID 158390935

IUPACsodium;2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-methoxy-3-(5-nitro-1H-indol-3-yl)-1-oxopropan-2-yl]azanium;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoate;hydroxide
SMILESCOC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccc([N+](=O)[O-])cc12.COC(=O)[C@H](Cc1c[nH]c2ccc([N+](=O)[O-])cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.O=C(NC(Cc1c[nH]c2ccc([N+](=O)[O-])cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.O=C(O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.[Na+].[OH-]
InChIInChI=1S/C30H29N5O6.C29H27N5O6.C18H18N2O3.C12H13N3O4.Na.H2O/c1-40-30(37)26(14-20-16-31-24-9-8-22(35(38)39)15-23(20)24)33-29(36)18-7-10-27-25(13-18)32-28(19-11-12-41-17-19)34(27)21-5-3-2-4-6-21;35-28(32-25(29(36)37)13-19-15-30-23-8-7-21(34(38)39)14-22(19)23)17-6-9-26-24(12-17)31-27(18-10-11-40-16-18)33(26)20-4-2-1-3-5-20;21-18(22)12-6-7-16-15(10-12)19-17(13-8-9-23-11-13)20(16)14-4-2-1-3-5-14;1-19-12(16)10(13)4-7-6-14-11-3-2-8(15(17)18)5-9(7)11;;/h7-13,15-17,21,26,31H,2-6,14H2,1H3,(H,33,36);6-12,14-16,20,25,30H,1-5,13H2,(H,32,35)(H,36,37);6-11,14H,1-5H2,(H,21,22);2-3,5-6,10,14H,4,13H2,1H3;;1H2/q;;;;+1;/t26-;;;10-;;/m0..0../s1
InChIKeyGWYMNTKUIUOREZ-BPSFYECYSA-N
MW1711.77 g/mol
LogP13.05
Rot. Bonds23

About sodium;2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-methoxy-3-(5-nitro-1H-indol-3-yl)-1-oxopropan-2-yl]azanium;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoate;hydroxide

sodium;2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-methoxy-3-(5-nitro-1H-indol-3-yl)-1-oxopropan-2-yl]azanium;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoate;hydroxide (PubChem CID 158390935) has the molecular formula C89H89N15NaO20+ and a molecular weight of 1711.77 g/mol. Its IUPAC name is sodium;2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-methoxy-3-(5-nitro-1H-indol-3-yl)-1-oxopropan-2-yl]azanium;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoate;hydroxide.

Molecular Properties

Compound Namesodium;2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-methoxy-3-(5-nitro-1H-indol-3-yl)-1-oxopropan-2-yl]azanium;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoate;hydroxide
PubChem CID158390935
Molecular FormulaC89H89N15NaO20+
Molecular Weight1711.77 g/mol
Exact Mass1710.63
IUPAC Namesodium;2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-methoxy-3-(5-nitro-1H-indol-3-yl)-1-oxopropan-2-yl]azanium;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoate;hydroxide
SMILESCOC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccc([N+](=O)[O-])cc12.COC(=O)[C@H](Cc1c[nH]c2ccc([N+](=O)[O-])cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.O=C(NC(Cc1c[nH]c2ccc([N+](=O)[O-])cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.O=C(O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.[Na+].[OH-]
InChIInChI=1S/C30H29N5O6.C29H27N5O6.C18H18N2O3.C12H13N3O4.Na.H2O/c1-40-30(37)26(14-20-16-31-24-9-8-22(35(38)39)15-23(20)24)33-29(36)18-7-10-27-25(13-18)32-28(19-11-12-41-17-19)34(27)21-5-3-2-4-6-21;35-28(32-25(29(36)37)13-19-15-30-23-8-7-21(34(38)39)14-22(19)23)17-6-9-26-24(12-17)31-27(18-10-11-40-16-18)33(26)20-4-2-1-3-5-20;21-18(22)12-6-7-16-15(10-12)19-17(13-8-9-23-11-13)20(16)14-4-2-1-3-5-14;1-19-12(16)10(13)4-7-6-14-11-3-2-8(15(17)18)5-9(7)11;;/h7-13,15-17,21,26,31H,2-6,14H2,1H3,(H,33,36);6-12,14-16,20,25,30H,1-5,13H2,(H,32,35)(H,36,37);6-11,14H,1-5H2,(H,21,22);2-3,5-6,10,14H,4,13H2,1H3;;1H2/q;;;;+1;/t26-;;;10-;;/m0..0../s1
InChIKeyGWYMNTKUIUOREZ-BPSFYECYSA-N
XLogP13.05
TPSA512.71 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001711.77
LogP ≤ 513.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-methoxy-3-(5-nitro-1H-indol-3-yl)-1-oxopropan-2-yl]azanium;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoate;hydroxide with MolForge

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Related Compounds

(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
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 491142
(2S)-3-(5-amino-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491145
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[5-(oxaloamino)-1H-indol-3-yl]propanoic acid
CID 491146
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[5-(methanesulfonamido)-1H-indol-3-yl]propanoic acid
CID 491147
N-[(1S)-2-amino-1-[(5-hydroxy-1H-indol-3-yl)methyl]-2-oxo-ethyl]-1-cyclohexyl-2-(3-furyl)benzimidazole-5-carboxamide
CID 491179
5-[[4-[[1-Cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]-1-methyl-indole-2-carboxylic acid
CID 3012719
(S)-2-(1-Cyclohexyl-2-(furan-3-yl)-1H-benzo[d]imidazole-5-carboxamido)-3-(1H-indol-3-yl)propanoic acid
CID 490750

Frequently Asked Questions

What is the IUPAC name of sodium;2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-methoxy-3-(5-nitro-1H-indol-3-yl)-1-oxopropan-2-yl]azanium;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoate;hydroxide?
The IUPAC name of sodium;2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-methoxy-3-(5-nitro-1H-indol-3-yl)-1-oxopropan-2-yl]azanium;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoate;hydroxide (CID 158390935) is sodium;2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-methoxy-3-(5-nitro-1H-indol-3-yl)-1-oxopropan-2-yl]azanium;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoate;hydroxide.
What is the SMILES notation for sodium;2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-methoxy-3-(5-nitro-1H-indol-3-yl)-1-oxopropan-2-yl]azanium;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoate;hydroxide?
The canonical SMILES for sodium;2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-methoxy-3-(5-nitro-1H-indol-3-yl)-1-oxopropan-2-yl]azanium;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoate;hydroxide is COC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccc([N+](=O)[O-])cc12.COC(=O)[C@H](Cc1c[nH]c2ccc([N+](=O)[O-])cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.O=C(NC(Cc1c[nH]c2ccc([N+](=O)[O-])cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.O=C(O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.[Na+].[OH-].
What is the InChIKey of sodium;2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-methoxy-3-(5-nitro-1H-indol-3-yl)-1-oxopropan-2-yl]azanium;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoate;hydroxide?
The InChIKey is GWYMNTKUIUOREZ-BPSFYECYSA-N. The full InChI is InChI=1S/C30H29N5O6.C29H27N5O6.C18H18N2O3.C12H13N3O4.Na.H2O/c1-40-30(37)26(14-20-16-31-24-9-8-22(35(38)39)15-23(20)24)33-29(36)18-7-10-27-25(13-18)32-28(19-11-12-41-17-19)34(27)21-5-3-2-4-6-21;35-28(32-25(29(36)37)13-19-15-30-23-8-7-21(34(38)39)14-22(19)23)17-6-9-26-24(12-17)31-27(18-10-11-40-16-18)33(26)20-4-2-1-3-5-20;21-18(22)12-6-7-16-15(10-12)19-17(13-8-9-23-11-13)20(16)14-4-2-1-3-5-14;1-19-12(16)10(13)4-7-6-14-11-3-2-8(15(17)18)5-9(7)11;;/h7-13,15-17,21,26,31H,2-6,14H2,1H3,(H,33,36);6-12,14-16,20,25,30H,1-5,13H2,(H,32,35)(H,36,37);6-11,14H,1-5H2,(H,21,22);2-3,5-6,10,14H,4,13H2,1H3;;1H2/q;;;;+1;/t26-;;;10-;;/m0..0../s1.
What are the key properties of sodium;2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-methoxy-3-(5-nitro-1H-indol-3-yl)-1-oxopropan-2-yl]azanium;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoate;hydroxide?
sodium;2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-methoxy-3-(5-nitro-1H-indol-3-yl)-1-oxopropan-2-yl]azanium;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoate;hydroxide has a molecular weight of 1711.77 g/mol, XLogP of 13.05, 23 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-methoxy-3-(5-nitro-1H-indol-3-yl)-1-oxopropan-2-yl]azanium;methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-nitro-1H-indol-3-yl)propanoate;hydroxide is sourced from PubChem (CID 158390935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).