(2S)-N-[(3S,4S)-5-acetyl-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

C29H32ClN5O3 — CID 72714057

IUPAC(2S)-N-[(3S,4S)-5-acetyl-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C.Cl
InChIInChI=1S/C29H31N5O3.ClH/c1-17-10-12-22-8-6-7-9-23(22)24(17)16-33-25-13-11-21(15-30)14-26(25)34(20(4)35)19(3)27(29(33)37)32-28(36)18(2)31-5;/h6-14,18-19,27,31H,16H2,1-5H3,(H,32,36);1H/t18-,19-,27-;/m0./s1
InChIKeyBIAWVZMEBADAPM-MJFWUJRASA-N
MW534.06 g/mol
LogP3.82
Rot. Bonds5

About (2S)-N-[(3S,4S)-5-acetyl-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

(2S)-N-[(3S,4S)-5-acetyl-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 72714057) has the molecular formula C29H32ClN5O3 and a molecular weight of 534.06 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-5-acetyl-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-5-acetyl-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
PubChem CID72714057
Molecular FormulaC29H32ClN5O3
Molecular Weight534.06 g/mol
Exact Mass533.22
IUPAC Name(2S)-N-[(3S,4S)-5-acetyl-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C.Cl
InChIInChI=1S/C29H31N5O3.ClH/c1-17-10-12-22-8-6-7-9-23(22)24(17)16-33-25-13-11-21(15-30)14-26(25)34(20(4)35)19(3)27(29(33)37)32-28(36)18(2)31-5;/h6-14,18-19,27,31H,16H2,1-5H3,(H,32,36);1H/t18-,19-,27-;/m0./s1
InChIKeyBIAWVZMEBADAPM-MJFWUJRASA-N
XLogP3.82
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-5-acetyl-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The IUPAC name of (2S)-N-[(3S,4S)-5-acetyl-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 72714057) is (2S)-N-[(3S,4S)-5-acetyl-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(3S,4S)-5-acetyl-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The canonical SMILES for (2S)-N-[(3S,4S)-5-acetyl-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C.Cl.
What is the InChIKey of (2S)-N-[(3S,4S)-5-acetyl-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The InChIKey is BIAWVZMEBADAPM-MJFWUJRASA-N. The full InChI is InChI=1S/C29H31N5O3.ClH/c1-17-10-12-22-8-6-7-9-23(22)24(17)16-33-25-13-11-21(15-30)14-26(25)34(20(4)35)19(3)27(29(33)37)32-28(36)18(2)31-5;/h6-14,18-19,27,31H,16H2,1-5H3,(H,32,36);1H/t18-,19-,27-;/m0./s1.
What are the key properties of (2S)-N-[(3S,4S)-5-acetyl-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
(2S)-N-[(3S,4S)-5-acetyl-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 534.06 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-5-acetyl-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 72714057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).