(2S)-N-[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;dihydrochloride

C28H34Cl2N4O4 — CID 73427081

IUPAC(2S)-N-[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;dihydrochloride
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccccc2N(C(C)=O)[C@H]1C.Cl.Cl
InChIInChI=1S/C28H32N4O4.2ClH/c1-17(29-4)27(34)30-26-18(2)32(19(3)33)24-13-9-8-12-23(24)31(28(26)35)16-22-21-11-7-6-10-20(21)14-15-25(22)36-5;;/h6-15,17-18,26,29H,16H2,1-5H3,(H,30,34);2*1H/t17-,18-,26-;;/m0../s1
InChIKeyQYTKOFOSOAKJQM-DRGACRNTSA-N
MW561.51 g/mol
LogP4.07
Rot. Bonds6

About (2S)-N-[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;dihydrochloride

(2S)-N-[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;dihydrochloride (PubChem CID 73427081) has the molecular formula C28H34Cl2N4O4 and a molecular weight of 561.51 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;dihydrochloride
PubChem CID73427081
Molecular FormulaC28H34Cl2N4O4
Molecular Weight561.51 g/mol
Exact Mass560.20
IUPAC Name(2S)-N-[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;dihydrochloride
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccccc2N(C(C)=O)[C@H]1C.Cl.Cl
InChIInChI=1S/C28H32N4O4.2ClH/c1-17(29-4)27(34)30-26-18(2)32(19(3)33)24-13-9-8-12-23(24)31(28(26)35)16-22-21-11-7-6-10-20(21)14-15-25(22)36-5;;/h6-15,17-18,26,29H,16H2,1-5H3,(H,30,34);2*1H/t17-,18-,26-;;/m0../s1
InChIKeyQYTKOFOSOAKJQM-DRGACRNTSA-N
XLogP4.07
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;dihydrochloride with MolForge

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Related Compounds

N-[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 90082420
N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 90082405
[(2S)-1-[[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid
CID 118292613
N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 90082377
N-[1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 123356480
(2R)-N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide
CID 159003499
N-[(3S,4S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 90082381
(2S)-N-[(3S,4S)-1-[(3-methoxyquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 73426102
N-[1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118076777
[(2S)-1-[[(3S,4S)-5-acetyl-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid
CID 118292625
(2R)-N-[(3S,4S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-(2-methoxyacetyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide
CID 158015928
6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylic acid
CID 73053728

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;dihydrochloride?
The IUPAC name of (2S)-N-[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;dihydrochloride (CID 73427081) is (2S)-N-[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;dihydrochloride.
What is the SMILES notation for (2S)-N-[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;dihydrochloride?
The canonical SMILES for (2S)-N-[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;dihydrochloride is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccccc2N(C(C)=O)[C@H]1C.Cl.Cl.
What is the InChIKey of (2S)-N-[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;dihydrochloride?
The InChIKey is QYTKOFOSOAKJQM-DRGACRNTSA-N. The full InChI is InChI=1S/C28H32N4O4.2ClH/c1-17(29-4)27(34)30-26-18(2)32(19(3)33)24-13-9-8-12-23(24)31(28(26)35)16-22-21-11-7-6-10-20(21)14-15-25(22)36-5;;/h6-15,17-18,26,29H,16H2,1-5H3,(H,30,34);2*1H/t17-,18-,26-;;/m0../s1.
What are the key properties of (2S)-N-[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;dihydrochloride?
(2S)-N-[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;dihydrochloride has a molecular weight of 561.51 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;dihydrochloride is sourced from PubChem (CID 73427081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).