(2S)-N-[(3S)-5-(4-acetylbenzoyl)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C38H32N8O4 — CID 118077308

IUPAC(2S)-N-[(3S)-5-(4-acetylbenzoyl)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-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)c2cc(C#N)ccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C38H32N8O4/c1-23(41-3)36(48)42-31-22-45(37(49)27-15-13-26(14-16-27)24(2)47)35-18-25(19-39)12-17-34(35)44(38(31)50)21-30-29-9-5-7-11-33(29)46(43-30)32-10-6-4-8-28(32)20-40/h4-18,23,31,41H,21-22H2,1-3H3,(H,42,48)/t23-,31-/m0/s1
InChIKeyHBKKLPXJCFYOFR-FWUCURJTSA-N
MW664.73 g/mol
LogP4.26
Rot. Bonds8

About (2S)-N-[(3S)-5-(4-acetylbenzoyl)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-5-(4-acetylbenzoyl)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118077308) has the molecular formula C38H32N8O4 and a molecular weight of 664.73 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-(4-acetylbenzoyl)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-(4-acetylbenzoyl)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID118077308
Molecular FormulaC38H32N8O4
Molecular Weight664.73 g/mol
Exact Mass664.25
IUPAC Name(2S)-N-[(3S)-5-(4-acetylbenzoyl)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-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)c2cc(C#N)ccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C38H32N8O4/c1-23(41-3)36(48)42-31-22-45(37(49)27-15-13-26(14-16-27)24(2)47)35-18-25(19-39)12-17-34(35)44(38(31)50)21-30-29-9-5-7-11-33(29)46(43-30)32-10-6-4-8-28(32)20-40/h4-18,23,31,41H,21-22H2,1-3H3,(H,42,48)/t23-,31-/m0/s1
InChIKeyHBKKLPXJCFYOFR-FWUCURJTSA-N
XLogP4.26
TPSA164.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.73
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-(4-acetylbenzoyl)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-5-(4-acetylbenzoyl)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118077308) is (2S)-N-[(3S)-5-(4-acetylbenzoyl)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-5-(4-acetylbenzoyl)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-5-(4-acetylbenzoyl)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-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)c2cc(C#N)ccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-5-(4-acetylbenzoyl)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is HBKKLPXJCFYOFR-FWUCURJTSA-N. The full InChI is InChI=1S/C38H32N8O4/c1-23(41-3)36(48)42-31-22-45(37(49)27-15-13-26(14-16-27)24(2)47)35-18-25(19-39)12-17-34(35)44(38(31)50)21-30-29-9-5-7-11-33(29)46(43-30)32-10-6-4-8-28(32)20-40/h4-18,23,31,41H,21-22H2,1-3H3,(H,42,48)/t23-,31-/m0/s1.
What are the key properties of (2S)-N-[(3S)-5-(4-acetylbenzoyl)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-5-(4-acetylbenzoyl)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 664.73 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-(4-acetylbenzoyl)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118077308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).