N-[1-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-5-oxohexanamide

C31H30Cl2N4O4 — CID 10054193

IUPACN-[1-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-5-oxohexanamide
SMILESCC(=O)CCCC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCCc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C31H30Cl2N4O4/c1-20(38)8-7-13-27(39)35-30-31(41)37(19-28(40)34-17-16-21-14-15-24(32)25(33)18-21)26-12-6-5-11-23(26)29(36-30)22-9-3-2-4-10-22/h2-6,9-12,14-15,18,30H,7-8,13,16-17,19H2,1H3,(H,34,40)(H,35,39)
InChIKeyZSDPRWXPTKBTKU-UHFFFAOYSA-N
MW593.51 g/mol
LogP4.74
Rot. Bonds11

About N-[1-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-5-oxohexanamide

N-[1-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-5-oxohexanamide (PubChem CID 10054193) has the molecular formula C31H30Cl2N4O4 and a molecular weight of 593.51 g/mol. Its IUPAC name is N-[1-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-5-oxohexanamide.

Molecular Properties

Compound NameN-[1-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-5-oxohexanamide
PubChem CID10054193
Molecular FormulaC31H30Cl2N4O4
Molecular Weight593.51 g/mol
Exact Mass592.16
IUPAC NameN-[1-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-5-oxohexanamide
SMILESCC(=O)CCCC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCCc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C31H30Cl2N4O4/c1-20(38)8-7-13-27(39)35-30-31(41)37(19-28(40)34-17-16-21-14-15-24(32)25(33)18-21)26-12-6-5-11-23(26)29(36-30)22-9-3-2-4-10-22/h2-6,9-12,14-15,18,30H,7-8,13,16-17,19H2,1H3,(H,34,40)(H,35,39)
InChIKeyZSDPRWXPTKBTKU-UHFFFAOYSA-N
XLogP4.74
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.51
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide
CID 59976283
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
CID 22854095
4-amino-3-chloro-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 59976269
4-acetamido-3-chloro-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 59976298
N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide
CID 57403161
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide
CID 21024985
[2,6-dichloro-4-[[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]phenyl] 3,5-dichloro-4-hydroxybenzoate
CID 59976322
1-(2-chloro-6-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176589
2-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide
CID 14208250
(2S)-2-amino-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 23554370
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea
CID 59714543
2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide
CID 10075297

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-5-oxohexanamide?
The IUPAC name of N-[1-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-5-oxohexanamide (CID 10054193) is N-[1-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-5-oxohexanamide.
What is the SMILES notation for N-[1-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-5-oxohexanamide?
The canonical SMILES for N-[1-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-5-oxohexanamide is CC(=O)CCCC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCCc2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of N-[1-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-5-oxohexanamide?
The InChIKey is ZSDPRWXPTKBTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N4O4/c1-20(38)8-7-13-27(39)35-30-31(41)37(19-28(40)34-17-16-21-14-15-24(32)25(33)18-21)26-12-6-5-11-23(26)29(36-30)22-9-3-2-4-10-22/h2-6,9-12,14-15,18,30H,7-8,13,16-17,19H2,1H3,(H,34,40)(H,35,39).
What are the key properties of N-[1-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-5-oxohexanamide?
N-[1-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-5-oxohexanamide has a molecular weight of 593.51 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-5-oxohexanamide is sourced from PubChem (CID 10054193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).