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

C30H37ClN4O3 — CID 72711024

IUPAC(2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(1-naphthalen-1-ylethyl)-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(C(C)c2cccc3ccccc23)C1=O.Cl
InChIInChI=1S/C30H36N4O3.ClH/c1-19(2)17-28(35)33-18-25(32-29(36)20(3)31-5)30(37)34(27-16-9-8-15-26(27)33)21(4)23-14-10-12-22-11-6-7-13-24(22)23;/h6-16,19-21,25,31H,17-18H2,1-5H3,(H,32,36);1H/t20-,21?,25-;/m0./s1
InChIKeyTXDIADSHECYWQE-WUTIGZQISA-N
MW537.10 g/mol
LogP4.84
Rot. Bonds7

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

(2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(1-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride (PubChem CID 72711024) has the molecular formula C30H37ClN4O3 and a molecular weight of 537.10 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(1-naphthalen-1-ylethyl)-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-(1-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
PubChem CID72711024
Molecular FormulaC30H37ClN4O3
Molecular Weight537.10 g/mol
Exact Mass536.26
IUPAC Name(2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(1-naphthalen-1-ylethyl)-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(C(C)c2cccc3ccccc23)C1=O.Cl
InChIInChI=1S/C30H36N4O3.ClH/c1-19(2)17-28(35)33-18-25(32-29(36)20(3)31-5)30(37)34(27-16-9-8-15-26(27)33)21(4)23-14-10-12-22-11-6-7-13-24(22)23;/h6-16,19-21,25,31H,17-18H2,1-5H3,(H,32,36);1H/t20-,21?,25-;/m0./s1
InChIKeyTXDIADSHECYWQE-WUTIGZQISA-N
XLogP4.84
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.10
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(3-methylphenyl)-2-(3-oxo-1,2,3,4-tetrahydronaphtho[1,8-ef][1,4]diazepin-2-yl)acetamide
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2-(3-oxo-1,2,3,4-tetrahydronaphtho[1,8-ef][1,4]diazepin-2-yl)-N-phenylacetamide
CID 2969438
N-{1-[(3-Aminomethyl-phenylcarbamoyl)-methyl]-2-oxo-azepan-3-yl}-3,3-diphenyl-propionamide
CID 10185292
(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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2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(1-phenylethyl)propanediamide
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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-(1-naphthalen-1-ylethyl)-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-(1-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride (CID 72711024) is (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(1-naphthalen-1-ylethyl)-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-(1-naphthalen-1-ylethyl)-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-(1-naphthalen-1-ylethyl)-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(C(C)c2cccc3ccccc23)C1=O.Cl.
What is the InChIKey of (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(1-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride?
The InChIKey is TXDIADSHECYWQE-WUTIGZQISA-N. The full InChI is InChI=1S/C30H36N4O3.ClH/c1-19(2)17-28(35)33-18-25(32-29(36)20(3)31-5)30(37)34(27-16-9-8-15-26(27)33)21(4)23-14-10-12-22-11-6-7-13-24(22)23;/h6-16,19-21,25,31H,17-18H2,1-5H3,(H,32,36);1H/t20-,21?,25-;/m0./s1.
What are the key properties of (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(1-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride?
(2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-(1-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride has a molecular weight of 537.10 g/mol, XLogP of 4.84, 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-(1-naphthalen-1-ylethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 72711024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).