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

C25H33ClN4O3 — CID 155182540

IUPACN-[(3S)-5-benzyl-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCNC(C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2ccccc2)C1=O.Cl
InChIInChI=1S/C25H32N4O3.ClH/c1-17(2)14-23(30)28-16-20(27-24(31)18(3)26-4)25(32)29(15-19-10-6-5-7-11-19)22-13-9-8-12-21(22)28;/h5-13,17-18,20,26H,14-16H2,1-4H3,(H,27,31);1H/t18?,20-;/m0./s1
InChIKeyCRHRZPMSHOKHNW-PTTASYIOSA-N
MW473.02 g/mol
LogP3.13
Rot. Bonds7

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

N-[(3S)-5-benzyl-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 155182540) has the molecular formula C25H33ClN4O3 and a molecular weight of 473.02 g/mol. Its IUPAC name is N-[(3S)-5-benzyl-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S)-5-benzyl-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
PubChem CID155182540
Molecular FormulaC25H33ClN4O3
Molecular Weight473.02 g/mol
Exact Mass472.22
IUPAC NameN-[(3S)-5-benzyl-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCNC(C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2ccccc2)C1=O.Cl
InChIInChI=1S/C25H32N4O3.ClH/c1-17(2)14-23(30)28-16-20(27-24(31)18(3)26-4)25(32)29(15-19-10-6-5-7-11-19)22-13-9-8-12-21(22)28;/h5-13,17-18,20,26H,14-16H2,1-4H3,(H,27,31);1H/t18?,20-;/m0./s1
InChIKeyCRHRZPMSHOKHNW-PTTASYIOSA-N
XLogP3.13
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
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-[5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 118077351
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
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
2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
CID 135305124
(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
N-[5-[(3-chlorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
CID 90037711
methyl 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoate
CID 118086577
(2S)-2-(methylamino)-N-[(3S)-1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 72714293
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)-5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 118076813

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-benzyl-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The IUPAC name of N-[(3S)-5-benzyl-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 155182540) is N-[(3S)-5-benzyl-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for N-[(3S)-5-benzyl-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The canonical SMILES for N-[(3S)-5-benzyl-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CNC(C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2ccccc2)C1=O.Cl.
What is the InChIKey of N-[(3S)-5-benzyl-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The InChIKey is CRHRZPMSHOKHNW-PTTASYIOSA-N. The full InChI is InChI=1S/C25H32N4O3.ClH/c1-17(2)14-23(30)28-16-20(27-24(31)18(3)26-4)25(32)29(15-19-10-6-5-7-11-19)22-13-9-8-12-21(22)28;/h5-13,17-18,20,26H,14-16H2,1-4H3,(H,27,31);1H/t18?,20-;/m0./s1.
What are the key properties of N-[(3S)-5-benzyl-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
N-[(3S)-5-benzyl-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 473.02 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-benzyl-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 155182540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).