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

C32H32N4O3 — CID 118077351

IUPAC2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
SMILESCNC(C)C(=O)NC1CN(C(=O)Cc2ccccc2)c2ccccc2N(Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C32H32N4O3/c1-22(33-2)31(38)34-27-21-35(30(37)19-23-11-4-3-5-12-23)28-17-8-9-18-29(28)36(32(27)39)20-25-15-10-14-24-13-6-7-16-26(24)25/h3-18,22,27,33H,19-21H2,1-2H3,(H,34,38)
InChIKeyBVWILJUJLQSYCT-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.05
Rot. Bonds7

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

2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (PubChem CID 118077351) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
PubChem CID118077351
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Name2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
SMILESCNC(C)C(=O)NC1CN(C(=O)Cc2ccccc2)c2ccccc2N(Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C32H32N4O3/c1-22(33-2)31(38)34-27-21-35(30(37)19-23-11-4-3-5-12-23)28-17-8-9-18-29(28)36(32(27)39)20-25-15-10-14-24-13-6-7-16-26(24)25/h3-18,22,27,33H,19-21H2,1-2H3,(H,34,38)
InChIKeyBVWILJUJLQSYCT-UHFFFAOYSA-N
XLogP4.05
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
CID 135305106
2-(methylamino)-N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 122531579
(2S)-2-(methylamino)-N-[(3S)-1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 72714293
(2S)-2-(methylamino)-N-[1-(3-methylbutyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 155198981
N-[(3S)-5-benzyl-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 155182540
(2S)-2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide
CID 155199039
(2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118086576
5-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-5-oxopentanoic acid;hydrochloride
CID 118076634
(3S)-N-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide
CID 118077219
(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-prop-2-enoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 155739735
N-methyl-3-[2-(methylamino)propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide;hydrochloride
CID 118077290
(2S)-N-[(3S)-1-[(3-benzylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72949095

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The IUPAC name of 2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (CID 118077351) is 2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for 2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The canonical SMILES for 2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is CNC(C)C(=O)NC1CN(C(=O)Cc2ccccc2)c2ccccc2N(Cc2cccc3ccccc23)C1=O.
What is the InChIKey of 2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The InChIKey is BVWILJUJLQSYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-22(33-2)31(38)34-27-21-35(30(37)19-23-11-4-3-5-12-23)28-17-8-9-18-29(28)36(32(27)39)20-25-15-10-14-24-13-6-7-16-26(24)25/h3-18,22,27,33H,19-21H2,1-2H3,(H,34,38).
What are the key properties of 2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?
2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide has a molecular weight of 520.63 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 118077351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).