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

C33H32N8O4 — CID 118076841

IUPAC(2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(3-methoxypropanoyl)-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)CCOC)c2cc(C#N)ccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C33H32N8O4/c1-21(36-2)32(43)37-26-20-39(31(42)14-15-45-3)30-16-22(17-34)12-13-29(30)40(33(26)44)19-25-24-9-5-7-11-28(24)41(38-25)27-10-6-4-8-23(27)18-35/h4-13,16,21,26,36H,14-15,19-20H2,1-3H3,(H,37,43)/t21-,26-/m0/s1
InChIKeyNWMLCUDSFNQPNC-LVXARBLLSA-N
MW604.67 g/mol
LogP2.78
Rot. Bonds9

About (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118076841) has the molecular formula C33H32N8O4 and a molecular weight of 604.67 g/mol. Its IUPAC name is (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID118076841
Molecular FormulaC33H32N8O4
Molecular Weight604.67 g/mol
Exact Mass604.25
IUPAC Name(2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(3-methoxypropanoyl)-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)CCOC)c2cc(C#N)ccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C33H32N8O4/c1-21(36-2)32(43)37-26-20-39(31(42)14-15-45-3)30-16-22(17-34)12-13-29(30)40(33(26)44)19-25-24-9-5-7-11-28(24)41(38-25)27-10-6-4-8-23(27)18-35/h4-13,16,21,26,36H,14-15,19-20H2,1-3H3,(H,37,43)/t21-,26-/m0/s1
InChIKeyNWMLCUDSFNQPNC-LVXARBLLSA-N
XLogP2.78
TPSA156.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.67
LogP ≤ 52.78
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-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118076841) is (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-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)CCOC)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-(3-methoxypropanoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is NWMLCUDSFNQPNC-LVXARBLLSA-N. The full InChI is InChI=1S/C33H32N8O4/c1-21(36-2)32(43)37-26-20-39(31(42)14-15-45-3)30-16-22(17-34)12-13-29(30)40(33(26)44)19-25-24-9-5-7-11-28(24)41(38-25)27-10-6-4-8-23(27)18-35/h4-13,16,21,26,36H,14-15,19-20H2,1-3H3,(H,37,43)/t21-,26-/m0/s1.
What are the key properties of (2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 604.67 g/mol, XLogP of 2.78, 9 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-(3-methoxypropanoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118076841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).