4-[(3R)-3-[[(2S)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide

C27H24Cl2N4O3 — CID 101218657

IUPAC4-[(3R)-3-[[(2S)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
SMILESC[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)N[C@@H]1N=C(c2ccc(C(N)=O)cc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H24Cl2N4O3/c1-15(13-18-11-12-19(28)14-21(18)29)26(35)32-25-27(36)33(2)22-6-4-3-5-20(22)23(31-25)16-7-9-17(10-8-16)24(30)34/h3-12,14-15,25H,13H2,1-2H3,(H2,30,34)(H,32,35)/t15-,25-/m0/s1
InChIKeyJYBIFZLQFALTRP-MQNRADLISA-N
MW523.42 g/mol
LogP4.23
Rot. Bonds6

About 4-[(3R)-3-[[(2S)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide

4-[(3R)-3-[[(2S)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide (PubChem CID 101218657) has the molecular formula C27H24Cl2N4O3 and a molecular weight of 523.42 g/mol. Its IUPAC name is 4-[(3R)-3-[[(2S)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide.

Molecular Properties

Compound Name4-[(3R)-3-[[(2S)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
PubChem CID101218657
Molecular FormulaC27H24Cl2N4O3
Molecular Weight523.42 g/mol
Exact Mass522.12
IUPAC Name4-[(3R)-3-[[(2S)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
SMILESC[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)N[C@@H]1N=C(c2ccc(C(N)=O)cc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H24Cl2N4O3/c1-15(13-18-11-12-19(28)14-21(18)29)26(35)32-25-27(36)33(2)22-6-4-3-5-20(22)23(31-25)16-7-9-17(10-8-16)24(30)34/h3-12,14-15,25H,13H2,1-2H3,(H2,30,34)(H,32,35)/t15-,25-/m0/s1
InChIKeyJYBIFZLQFALTRP-MQNRADLISA-N
XLogP4.23
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 101218647
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
4-[1-methyl-2-oxo-3-[[(3S)-3-phenylbutanoyl]amino]-3H-1,4-benzodiazepin-5-yl]benzamide
CID 69151247
4-chloro-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 14208244
2-(2,4-dichlorophenyl)-N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)acetamide
CID 19045846
1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
CID 154812394
1-[1-[[5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide
CID 10279018
N-[(3,5-dichlorophenyl)methyl]-2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 69284276
N-[(3R)-7-amino-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2,4-dichlorophenyl)propanamide
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2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide
CID 22472912
(3R)-N'-[(3S)-5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide
CID 59033250

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[(2S)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The IUPAC name of 4-[(3R)-3-[[(2S)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide (CID 101218657) is 4-[(3R)-3-[[(2S)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide.
What is the SMILES notation for 4-[(3R)-3-[[(2S)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The canonical SMILES for 4-[(3R)-3-[[(2S)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide is C[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)N[C@@H]1N=C(c2ccc(C(N)=O)cc2)c2ccccc2N(C)C1=O.
What is the InChIKey of 4-[(3R)-3-[[(2S)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The InChIKey is JYBIFZLQFALTRP-MQNRADLISA-N. The full InChI is InChI=1S/C27H24Cl2N4O3/c1-15(13-18-11-12-19(28)14-21(18)29)26(35)32-25-27(36)33(2)22-6-4-3-5-20(22)23(31-25)16-7-9-17(10-8-16)24(30)34/h3-12,14-15,25H,13H2,1-2H3,(H2,30,34)(H,32,35)/t15-,25-/m0/s1.
What are the key properties of 4-[(3R)-3-[[(2S)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
4-[(3R)-3-[[(2S)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide has a molecular weight of 523.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[(2S)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide is sourced from PubChem (CID 101218657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).