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

C26H29ClN4O3 — CID 72714287

IUPAC(2S)-N-[(3S)-1-acetyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl
InChIInChI=1S/C26H28N4O3.ClH/c1-17(27-3)25(32)28-22-16-29(18(2)31)23-13-6-7-14-24(23)30(26(22)33)15-20-11-8-10-19-9-4-5-12-21(19)20;/h4-14,17,22,27H,15-16H2,1-3H3,(H,28,32);1H/t17-,22-;/m0./s1
InChIKeyNKXCLTRPFYGJMA-ZLLYMXMVSA-N
MW481.00 g/mol
LogP3.25
Rot. Bonds5

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

(2S)-N-[(3S)-1-acetyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 72714287) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-acetyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-acetyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
PubChem CID72714287
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Name(2S)-N-[(3S)-1-acetyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl
InChIInChI=1S/C26H28N4O3.ClH/c1-17(27-3)25(32)28-22-16-29(18(2)31)23-13-6-7-14-24(23)30(26(22)33)15-20-11-8-10-19-9-4-5-12-21(19)20;/h4-14,17,22,27H,15-16H2,1-3H3,(H,28,32);1H/t17-,22-;/m0./s1
InChIKeyNKXCLTRPFYGJMA-ZLLYMXMVSA-N
XLogP3.25
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.25
H-Bond Donors ≤ 52
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)-N-[(3S)-1-acetyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The IUPAC name of (2S)-N-[(3S)-1-acetyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 72714287) is (2S)-N-[(3S)-1-acetyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(3S)-1-acetyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The canonical SMILES for (2S)-N-[(3S)-1-acetyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl.
What is the InChIKey of (2S)-N-[(3S)-1-acetyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The InChIKey is NKXCLTRPFYGJMA-ZLLYMXMVSA-N. The full InChI is InChI=1S/C26H28N4O3.ClH/c1-17(27-3)25(32)28-22-16-29(18(2)31)23-13-6-7-14-24(23)30(26(22)33)15-20-11-8-10-19-9-4-5-12-21(19)20;/h4-14,17,22,27H,15-16H2,1-3H3,(H,28,32);1H/t17-,22-;/m0./s1.
What are the key properties of (2S)-N-[(3S)-1-acetyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
(2S)-N-[(3S)-1-acetyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 481.00 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-acetyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 72714287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).