(2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide;hydrochloride

C24H27ClN4O2 — CID 72713605

IUPAC(2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CNc2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl
InChIInChI=1S/C24H26N4O2.ClH/c1-16(25-2)23(29)27-21-14-26-20-12-5-6-13-22(20)28(24(21)30)15-18-10-7-9-17-8-3-4-11-19(17)18;/h3-13,16,21,25-26H,14-15H2,1-2H3,(H,27,29);1H/t16-,21-;/m0./s1
InChIKeyXQLTTWCNAKDYIO-ZOEDVAEJSA-N
MW438.96 g/mol
LogP3.31
Rot. Bonds5

About (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide;hydrochloride

(2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide;hydrochloride (PubChem CID 72713605) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
PubChem CID72713605
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Name(2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CNc2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl
InChIInChI=1S/C24H26N4O2.ClH/c1-16(25-2)23(29)27-21-14-26-20-12-5-6-13-22(20)28(24(21)30)15-18-10-7-9-17-8-3-4-11-19(17)18;/h3-13,16,21,25-26H,14-15H2,1-2H3,(H,27,29);1H/t16-,21-;/m0./s1
InChIKeyXQLTTWCNAKDYIO-ZOEDVAEJSA-N
XLogP3.31
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-naphthylmethyl)amino]-N-(2-nitrophenyl)acetamide
CID 5115810
N-benzyl-2-methyl-N'-(5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)-malonamide
CID 10002640
N-(2,6-dimethylphenyl)-3-(naphthalen-1-ylmethylamino)butanamide
CID 90670385
N-(3-methylphenyl)-2-(3-oxo-1,2,3,4-tetrahydronaphtho[1,8-ef][1,4]diazepin-2-yl)acetamide
CID 2963473
2-(3-oxo-1,2,3,4-tetrahydronaphtho[1,8-ef][1,4]diazepin-2-yl)-N-phenylacetamide
CID 2969438
(S)-2-[(S)-4-(4-Dimethylamino-benzyl)-3-isobutyl-2,5-dioxo-[1,4]diazepan-1-yl]-N-methyl-3-naphthalen-2-yl-propionamide
CID 10208622
N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide
CID 10577689
1-[2,4-Dioxo-5-phenyl-1-(2-phenylethyl)-1,5-benzodiazepin-3-yl]-3-phenylurea
CID 11799257
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(1-phenylethyl)propanediamide
CID 44433897
(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
CID 72712132
(2S)-2-(methylamino)-N-[(3S)-1-[(4-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
CID 72712337
(2S)-2-(methylamino)-N-[(3S)-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
CID 72712339

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide;hydrochloride (CID 72713605) is (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H]1CNc2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl.
What is the InChIKey of (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide;hydrochloride?
The InChIKey is XQLTTWCNAKDYIO-ZOEDVAEJSA-N. The full InChI is InChI=1S/C24H26N4O2.ClH/c1-16(25-2)23(29)27-21-14-26-20-12-5-6-13-22(20)28(24(21)30)15-18-10-7-9-17-8-3-4-11-19(17)18;/h3-13,16,21,25-26H,14-15H2,1-2H3,(H,27,29);1H/t16-,21-;/m0./s1.
What are the key properties of (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide;hydrochloride?
(2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide;hydrochloride has a molecular weight of 438.96 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 72713605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).