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

C29H35ClN4O3 — CID 72714289

IUPAC(2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl
InChIInChI=1S/C29H34N4O3.ClH/c1-19(2)16-27(34)32-18-24(31-28(35)20(3)30-4)29(36)33(26-15-8-7-14-25(26)32)17-22-12-9-11-21-10-5-6-13-23(21)22;/h5-15,19-20,24,30H,16-18H2,1-4H3,(H,31,35);1H/t20-,24-;/m0./s1
InChIKeyHSRCYVWMJRQEPM-OGZMHEHASA-N
MW523.08 g/mol
LogP4.28
Rot. Bonds7

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

(2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride (PubChem CID 72714289) has the molecular formula C29H35ClN4O3 and a molecular weight of 523.08 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
PubChem CID72714289
Molecular FormulaC29H35ClN4O3
Molecular Weight523.08 g/mol
Exact Mass522.24
IUPAC Name(2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl
InChIInChI=1S/C29H34N4O3.ClH/c1-19(2)16-27(34)32-18-24(31-28(35)20(3)30-4)29(36)33(26-15-8-7-14-25(26)32)17-22-12-9-11-21-10-5-6-13-23(21)22;/h5-15,19-20,24,30H,16-18H2,1-4H3,(H,31,35);1H/t20-,24-;/m0./s1
InChIKeyHSRCYVWMJRQEPM-OGZMHEHASA-N
XLogP4.28
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.08
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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(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
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(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
(2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
CID 72713609

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride (CID 72714289) is (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl.
What is the InChIKey of (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride?
The InChIKey is HSRCYVWMJRQEPM-OGZMHEHASA-N. The full InChI is InChI=1S/C29H34N4O3.ClH/c1-19(2)16-27(34)32-18-24(31-28(35)20(3)30-4)29(36)33(26-15-8-7-14-25(26)32)17-22-12-9-11-21-10-5-6-13-23(21)22;/h5-15,19-20,24,30H,16-18H2,1-4H3,(H,31,35);1H/t20-,24-;/m0./s1.
What are the key properties of (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride?
(2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride has a molecular weight of 523.08 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 72714289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).