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

C29H37ClN4O2 — CID 72714294

IUPAC(2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutyl)-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(CCC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl
InChIInChI=1S/C29H36N4O2.ClH/c1-20(2)16-17-32-19-25(31-28(34)21(3)30-4)29(35)33(27-15-8-7-14-26(27)32)18-23-12-9-11-22-10-5-6-13-24(22)23;/h5-15,20-21,25,30H,16-19H2,1-4H3,(H,31,34);1H/t21-,25-;/m0./s1
InChIKeySYDYCZUJHMIIRH-OWEKSZQWSA-N
MW509.09 g/mol
LogP4.75
Rot. Bonds8

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

(2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride (PubChem CID 72714294) has the molecular formula C29H37ClN4O2 and a molecular weight of 509.09 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutyl)-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-methylbutyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
PubChem CID72714294
Molecular FormulaC29H37ClN4O2
Molecular Weight509.09 g/mol
Exact Mass508.26
IUPAC Name(2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutyl)-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(CCC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl
InChIInChI=1S/C29H36N4O2.ClH/c1-20(2)16-17-32-19-25(31-28(34)21(3)30-4)29(35)33(27-15-8-7-14-26(27)32)18-23-12-9-11-22-10-5-6-13-24(22)23;/h5-15,20-21,25,30H,16-19H2,1-4H3,(H,31,34);1H/t21-,25-;/m0./s1
InChIKeySYDYCZUJHMIIRH-OWEKSZQWSA-N
XLogP4.75
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.09
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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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
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(2S)-2-(methylamino)-N-[(3S)-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
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(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-methylbutyl)-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-methylbutyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride (CID 72714294) is (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutyl)-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-methylbutyl)-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-methylbutyl)-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(CCC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl.
What is the InChIKey of (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride?
The InChIKey is SYDYCZUJHMIIRH-OWEKSZQWSA-N. The full InChI is InChI=1S/C29H36N4O2.ClH/c1-20(2)16-17-32-19-25(31-28(34)21(3)30-4)29(35)33(27-15-8-7-14-26(27)32)18-23-12-9-11-22-10-5-6-13-24(22)23;/h5-15,20-21,25,30H,16-19H2,1-4H3,(H,31,34);1H/t21-,25-;/m0./s1.
What are the key properties of (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride?
(2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride has a molecular weight of 509.09 g/mol, XLogP of 4.75, 8 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-methylbutyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 72714294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).