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

C35H34N8O4 — CID 118077347

IUPAC(2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(oxane-4-carbonyl)-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)C2CCOCC2)c2cc(C#N)ccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C35H34N8O4/c1-22(38-2)33(44)39-28-21-42(34(45)24-13-15-47-16-14-24)32-17-23(18-36)11-12-31(32)41(35(28)46)20-27-26-8-4-6-10-30(26)43(40-27)29-9-5-3-7-25(29)19-37/h3-12,17,22,24,28,38H,13-16,20-21H2,1-2H3,(H,39,44)/t22-,28-/m0/s1
InChIKeyJPSHIAQRZFQBBB-DWACAAAGSA-N
MW630.71 g/mol
LogP3.17
Rot. Bonds7

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

(2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118077347) has the molecular formula C35H34N8O4 and a molecular weight of 630.71 g/mol. Its IUPAC name is (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID118077347
Molecular FormulaC35H34N8O4
Molecular Weight630.71 g/mol
Exact Mass630.27
IUPAC Name(2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(oxane-4-carbonyl)-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)C2CCOCC2)c2cc(C#N)ccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C35H34N8O4/c1-22(38-2)33(44)39-28-21-42(34(45)24-13-15-47-16-14-24)32-17-23(18-36)11-12-31(32)41(35(28)46)20-27-26-8-4-6-10-30(26)43(40-27)29-9-5-3-7-25(29)19-37/h3-12,17,22,24,28,38H,13-16,20-21H2,1-2H3,(H,39,44)/t22-,28-/m0/s1
InChIKeyJPSHIAQRZFQBBB-DWACAAAGSA-N
XLogP3.17
TPSA156.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.71
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118077347) is (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(oxane-4-carbonyl)-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)C2CCOCC2)c2cc(C#N)ccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is JPSHIAQRZFQBBB-DWACAAAGSA-N. The full InChI is InChI=1S/C35H34N8O4/c1-22(38-2)33(44)39-28-21-42(34(45)24-13-15-47-16-14-24)32-17-23(18-36)11-12-31(32)41(35(28)46)20-27-26-8-4-6-10-30(26)43(40-27)29-9-5-3-7-25(29)19-37/h3-12,17,22,24,28,38H,13-16,20-21H2,1-2H3,(H,39,44)/t22-,28-/m0/s1.
What are the key properties of (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 630.71 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118077347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).