(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C37H33N7O4 — CID 118076802

IUPAC(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C37H33N7O4/c1-23(39-3)35(46)40-30-22-42(36(47)26-18-16-25(17-19-26)24(2)45)33-14-8-9-15-34(33)43(37(30)48)21-29-28-11-5-7-13-32(28)44(41-29)31-12-6-4-10-27(31)20-38/h4-19,23,30,39H,21-22H2,1-3H3,(H,40,46)/t23-,30-/m0/s1
InChIKeyIBHPLEGIMMIZAQ-JHOBJCJYSA-N
MW639.72 g/mol
LogP4.39
Rot. Bonds8

About (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118076802) has the molecular formula C37H33N7O4 and a molecular weight of 639.72 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID118076802
Molecular FormulaC37H33N7O4
Molecular Weight639.72 g/mol
Exact Mass639.26
IUPAC Name(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C37H33N7O4/c1-23(39-3)35(46)40-30-22-42(36(47)26-18-16-25(17-19-26)24(2)45)33-14-8-9-15-34(33)43(37(30)48)21-29-28-11-5-7-13-32(28)44(41-29)31-12-6-4-10-27(31)20-38/h4-19,23,30,39H,21-22H2,1-3H3,(H,40,46)/t23-,30-/m0/s1
InChIKeyIBHPLEGIMMIZAQ-JHOBJCJYSA-N
XLogP4.39
TPSA140.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.72
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118076802) is (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is IBHPLEGIMMIZAQ-JHOBJCJYSA-N. The full InChI is InChI=1S/C37H33N7O4/c1-23(39-3)35(46)40-30-22-42(36(47)26-18-16-25(17-19-26)24(2)45)33-14-8-9-15-34(33)43(37(30)48)21-29-28-11-5-7-13-32(28)44(41-29)31-12-6-4-10-27(31)20-38/h4-19,23,30,39H,21-22H2,1-3H3,(H,40,46)/t23-,30-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 639.72 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118076802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).