methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate;methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate

C53H54N6O8 — CID 158379154

IUPACmethyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate;methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)[C@@H](N)Cc1ccccc1.COC(=O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H31N3O5.C24H23N3O3/c1-29(2,3)37-28(35)31-24(16-19-8-6-5-7-9-19)26(33)32-15-12-22-23(27(34)36-4)17-21(18-25(22)32)20-10-13-30-14-11-20;1-30-24(29)20-14-18(17-7-10-26-11-8-17)15-22-19(20)9-12-27(22)23(28)21(25)13-16-5-3-2-4-6-16/h5-11,13-14,17-18,24H,12,15-16H2,1-4H3,(H,31,35);2-8,10-11,14-15,21H,9,12-13,25H2,1H3/t24-;21-/m00/s1
InChIKeyGVONWUPLWQHBOO-SZPPVXOUSA-N
MW903.05 g/mol
LogP7.55
Rot. Bonds11

About methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate;methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate

methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate;methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate (PubChem CID 158379154) has the molecular formula C53H54N6O8 and a molecular weight of 903.05 g/mol. Its IUPAC name is methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate;methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate;methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate
PubChem CID158379154
Molecular FormulaC53H54N6O8
Molecular Weight903.05 g/mol
Exact Mass902.40
IUPAC Namemethyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate;methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)[C@@H](N)Cc1ccccc1.COC(=O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H31N3O5.C24H23N3O3/c1-29(2,3)37-28(35)31-24(16-19-8-6-5-7-9-19)26(33)32-15-12-22-23(27(34)36-4)17-21(18-25(22)32)20-10-13-30-14-11-20;1-30-24(29)20-14-18(17-7-10-26-11-8-17)15-22-19(20)9-12-27(22)23(28)21(25)13-16-5-3-2-4-6-16/h5-11,13-14,17-18,24H,12,15-16H2,1-4H3,(H,31,35);2-8,10-11,14-15,21H,9,12-13,25H2,1H3/t24-;21-/m00/s1
InChIKeyGVONWUPLWQHBOO-SZPPVXOUSA-N
XLogP7.55
TPSA183.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.05
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate;methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 131729799
2-amino-3-phenyl-1-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)propan-1-one
CID 76587033
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
(3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 157307884
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate
CID 86726248
tert-butyl N-[(2R)-1-oxo-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-2-yl]carbamate
CID 89061852
tert-butyl N-[(3R)-1-[(2S)-2-amino-3-phenylpropanoyl]-3-hydroxy-2-oxopyrrolidin-3-yl]carbamate
CID 57158012
tert-butyl N-(3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
CID 22747896
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31806428

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate;methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate?
The IUPAC name of methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate;methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate (CID 158379154) is methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate;methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate;methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate?
The canonical SMILES for methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate;methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate is COC(=O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)[C@@H](N)Cc1ccccc1.COC(=O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate;methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate?
The InChIKey is GVONWUPLWQHBOO-SZPPVXOUSA-N. The full InChI is InChI=1S/C29H31N3O5.C24H23N3O3/c1-29(2,3)37-28(35)31-24(16-19-8-6-5-7-9-19)26(33)32-15-12-22-23(27(34)36-4)17-21(18-25(22)32)20-10-13-30-14-11-20;1-30-24(29)20-14-18(17-7-10-26-11-8-17)15-22-19(20)9-12-27(22)23(28)21(25)13-16-5-3-2-4-6-16/h5-11,13-14,17-18,24H,12,15-16H2,1-4H3,(H,31,35);2-8,10-11,14-15,21H,9,12-13,25H2,1H3/t24-;21-/m00/s1.
What are the key properties of methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate;methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate?
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate;methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate has a molecular weight of 903.05 g/mol, XLogP of 7.55, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate;methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate is sourced from PubChem (CID 158379154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).