[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]azanium;N-[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[(2S)-3-(5-hydroxy-1-methylindol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;methyl (2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoate;methyl (2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoate

C96H115N14O15+3 — CID 90887866

IUPAC[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]azanium;N-[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[(2S)-3-(5-hydroxy-1-methylindol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;methyl (2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoate;methyl (2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](C)Cc1c[nH]c2ccc(C)cc12.COC(=O)[C@@H](C)Cc1cn(C)c2ccc(C)cc12.COC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12.COC(=O)[C@@H]([NH3+])Cc1cn(C)c2ccc(O)cc12.Cn1cc(C[C@H](NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(N)=O)c2cc(O)ccc21.Cn1cc(C[C@H]([NH3+])C(N)=O)c2cc(O)ccc21
InChIInChI=1S/C30H31N5O4.C15H19NO2.C14H17NO2.C13H16N2O3.C12H15N3O2.C12H14N2O2/c1-34-16-20(23-15-22(36)8-10-26(23)34)14-25(28(31)37)33-30(38)18-7-9-27-24(13-18)32-29(19-11-12-39-17-19)35(27)21-5-3-2-4-6-21;1-10-5-6-14-13(7-10)12(9-16(14)3)8-11(2)15(17)18-4;1-9-4-5-13-12(6-9)11(8-15-13)7-10(2)14(16)17-3;1-15-7-8(5-11(14)13(17)18-2)10-6-9(16)3-4-12(10)15;1-15-6-7(4-10(13)12(14)17)9-5-8(16)2-3-11(9)15;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h7-13,15-17,21,25,36H,2-6,14H2,1H3,(H2,31,37)(H,33,38);5-7,9,11H,8H2,1-4H3;4-6,8,10,15H,7H2,1-3H3;3-4,6-7,11,16H,5,14H2,1-2H3;2-3,5-6,10,16H,4,13H2,1H3,(H2,14,17);2-5,7,10,14H,6,13H2,1H3/p+3/t25-;11-;10-;11-;2*10-/m000000/s1
InChIKeyCYNIJNGCYFFNRZ-JPWJQOBQSA-Q
MW1705.06 g/mol
LogP10.72
Rot. Bonds22

About [(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]azanium;N-[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[(2S)-3-(5-hydroxy-1-methylindol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;methyl (2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoate;methyl (2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoate

[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]azanium;N-[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[(2S)-3-(5-hydroxy-1-methylindol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;methyl (2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoate;methyl (2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoate (PubChem CID 90887866) has the molecular formula C96H115N14O15+3 and a molecular weight of 1705.06 g/mol. Its IUPAC name is [(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]azanium;N-[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[(2S)-3-(5-hydroxy-1-methylindol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;methyl (2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoate;methyl (2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]azanium;N-[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[(2S)-3-(5-hydroxy-1-methylindol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;methyl (2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoate;methyl (2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoate
PubChem CID90887866
Molecular FormulaC96H115N14O15+3
Molecular Weight1705.06 g/mol
Exact Mass1703.86
IUPAC Name[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]azanium;N-[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[(2S)-3-(5-hydroxy-1-methylindol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;methyl (2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoate;methyl (2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](C)Cc1c[nH]c2ccc(C)cc12.COC(=O)[C@@H](C)Cc1cn(C)c2ccc(C)cc12.COC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12.COC(=O)[C@@H]([NH3+])Cc1cn(C)c2ccc(O)cc12.Cn1cc(C[C@H](NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(N)=O)c2cc(O)ccc21.Cn1cc(C[C@H]([NH3+])C(N)=O)c2cc(O)ccc21
InChIInChI=1S/C30H31N5O4.C15H19NO2.C14H17NO2.C13H16N2O3.C12H15N3O2.C12H14N2O2/c1-34-16-20(23-15-22(36)8-10-26(23)34)14-25(28(31)37)33-30(38)18-7-9-27-24(13-18)32-29(19-11-12-39-17-19)35(27)21-5-3-2-4-6-21;1-10-5-6-14-13(7-10)12(9-16(14)3)8-11(2)15(17)18-4;1-9-4-5-13-12(6-9)11(8-15-13)7-10(2)14(16)17-3;1-15-7-8(5-11(14)13(17)18-2)10-6-9(16)3-4-12(10)15;1-15-6-7(4-10(13)12(14)17)9-5-8(16)2-3-11(9)15;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h7-13,15-17,21,25,36H,2-6,14H2,1H3,(H2,31,37)(H,33,38);5-7,9,11H,8H2,1-4H3;4-6,8,10,15H,7H2,1-3H3;3-4,6-7,11,16H,5,14H2,1-2H3;2-3,5-6,10,16H,4,13H2,1H3,(H2,14,17);2-5,7,10,14H,6,13H2,1H3/p+3/t25-;11-;10-;11-;2*10-/m000000/s1
InChIKeyCYNIJNGCYFFNRZ-JPWJQOBQSA-Q
XLogP10.72
TPSA446.35 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001705.06
LogP ≤ 510.72
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]azanium;N-[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[(2S)-3-(5-hydroxy-1-methylindol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;methyl (2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoate;methyl (2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoate 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
1-cyclohexyl-2-(3-furyl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(2-methylthiazol-4-yl)ethyl]benzimidazole-5-carboxamide
CID 491200
N-[(1S)-1-(2-aminothiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(3-furyl)benzimidazole-5-carboxamide
CID 491201

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]azanium;N-[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[(2S)-3-(5-hydroxy-1-methylindol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;methyl (2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoate;methyl (2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoate?
The IUPAC name of [(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]azanium;N-[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[(2S)-3-(5-hydroxy-1-methylindol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;methyl (2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoate;methyl (2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoate (CID 90887866) is [(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]azanium;N-[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[(2S)-3-(5-hydroxy-1-methylindol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;methyl (2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoate;methyl (2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoate.
What is the SMILES notation for [(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]azanium;N-[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[(2S)-3-(5-hydroxy-1-methylindol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;methyl (2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoate;methyl (2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoate?
The canonical SMILES for [(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]azanium;N-[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[(2S)-3-(5-hydroxy-1-methylindol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;methyl (2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoate;methyl (2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoate is COC(=O)[C@@H](C)Cc1c[nH]c2ccc(C)cc12.COC(=O)[C@@H](C)Cc1cn(C)c2ccc(C)cc12.COC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12.COC(=O)[C@@H]([NH3+])Cc1cn(C)c2ccc(O)cc12.Cn1cc(C[C@H](NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(N)=O)c2cc(O)ccc21.Cn1cc(C[C@H]([NH3+])C(N)=O)c2cc(O)ccc21.
What is the InChIKey of [(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]azanium;N-[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[(2S)-3-(5-hydroxy-1-methylindol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;methyl (2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoate;methyl (2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoate?
The InChIKey is CYNIJNGCYFFNRZ-JPWJQOBQSA-Q. The full InChI is InChI=1S/C30H31N5O4.C15H19NO2.C14H17NO2.C13H16N2O3.C12H15N3O2.C12H14N2O2/c1-34-16-20(23-15-22(36)8-10-26(23)34)14-25(28(31)37)33-30(38)18-7-9-27-24(13-18)32-29(19-11-12-39-17-19)35(27)21-5-3-2-4-6-21;1-10-5-6-14-13(7-10)12(9-16(14)3)8-11(2)15(17)18-4;1-9-4-5-13-12(6-9)11(8-15-13)7-10(2)14(16)17-3;1-15-7-8(5-11(14)13(17)18-2)10-6-9(16)3-4-12(10)15;1-15-6-7(4-10(13)12(14)17)9-5-8(16)2-3-11(9)15;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h7-13,15-17,21,25,36H,2-6,14H2,1H3,(H2,31,37)(H,33,38);5-7,9,11H,8H2,1-4H3;4-6,8,10,15H,7H2,1-3H3;3-4,6-7,11,16H,5,14H2,1-2H3;2-3,5-6,10,16H,4,13H2,1H3,(H2,14,17);2-5,7,10,14H,6,13H2,1H3/p+3/t25-;11-;10-;11-;2*10-/m000000/s1.
What are the key properties of [(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]azanium;N-[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[(2S)-3-(5-hydroxy-1-methylindol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;methyl (2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoate;methyl (2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoate?
[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]azanium;N-[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[(2S)-3-(5-hydroxy-1-methylindol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;methyl (2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoate;methyl (2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoate has a molecular weight of 1705.06 g/mol, XLogP of 10.72, 22 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]azanium;N-[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[(2S)-3-(5-hydroxy-1-methylindol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;methyl (2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoate;methyl (2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoate is sourced from PubChem (CID 90887866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).