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

C24H26N4O2 — CID 155199039

IUPAC(2S)-2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide
SMILESCN[C@@H](C)C(=O)NC1CNc2ccccc2N(Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C24H26N4O2/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)/t16-,21?/m0/s1
InChIKeyPVVQVXNDKFTIGZ-BJQOMGFOSA-N
MW402.50 g/mol
LogP2.89
Rot. Bonds5

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

(2S)-2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide (PubChem CID 155199039) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide
PubChem CID155199039
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(2S)-2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide
SMILESCN[C@@H](C)C(=O)NC1CNc2ccccc2N(Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C24H26N4O2/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)/t16-,21?/m0/s1
InChIKeyPVVQVXNDKFTIGZ-BJQOMGFOSA-N
XLogP2.89
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 118077351
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
3-amino-5-(naphthalen-1-ylmethyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 118076857
(3S)-3-amino-5-(naphthalen-1-ylmethyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 118076852
(2S)-N-[(3S)-1-[(7-bromonaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 72948552
(2S)-N-[1-[(3-bromonaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 134238938
(2S)-2-[formyl(methyl)amino]-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide
CID 126489729
1-(naphthalen-1-ylmethyl)-3,4-dihydroquinoxalin-2-one
CID 82156899
(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 (2S)-2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide (CID 155199039) is (2S)-2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide is CN[C@@H](C)C(=O)NC1CNc2ccccc2N(Cc2cccc3ccccc23)C1=O.
What is the InChIKey of (2S)-2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide?
The InChIKey is PVVQVXNDKFTIGZ-BJQOMGFOSA-N. The full InChI is InChI=1S/C24H26N4O2/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)/t16-,21?/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide?
(2S)-2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide has a molecular weight of 402.50 g/mol, XLogP of 2.89, 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-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 155199039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).