(2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]butanediamide

C40H42Cl2N4O3 — CID 69068127

IUPAC(2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]butanediamide
SMILESCCCC[C@H](C(N)=O)[C@@H](CC1CC1)C(=O)NC1CN(c2ccccc2)c2ccccc2N(Cc2cccc(-c3ccc(Cl)cc3Cl)c2)C1=O
InChIInChI=1S/C40H42Cl2N4O3/c1-2-3-14-32(38(43)47)33(22-26-17-18-26)39(48)44-35-25-45(30-12-5-4-6-13-30)36-15-7-8-16-37(36)46(40(35)49)24-27-10-9-11-28(21-27)31-20-19-29(41)23-34(31)42/h4-13,15-16,19-21,23,26,32-33,35H,2-3,14,17-18,22,24-25H2,1H3,(H2,43,47)(H,44,48)/t32-,33+,35?/m0/s1
InChIKeyORXKKXAEOJXCIK-KTQZDYDHSA-N
MW697.71 g/mol
LogP8.54
Rot. Bonds13

About (2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]butanediamide

(2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]butanediamide (PubChem CID 69068127) has the molecular formula C40H42Cl2N4O3 and a molecular weight of 697.71 g/mol. Its IUPAC name is (2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]butanediamide.

Molecular Properties

Compound Name(2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]butanediamide
PubChem CID69068127
Molecular FormulaC40H42Cl2N4O3
Molecular Weight697.71 g/mol
Exact Mass696.26
IUPAC Name(2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]butanediamide
SMILESCCCC[C@H](C(N)=O)[C@@H](CC1CC1)C(=O)NC1CN(c2ccccc2)c2ccccc2N(Cc2cccc(-c3ccc(Cl)cc3Cl)c2)C1=O
InChIInChI=1S/C40H42Cl2N4O3/c1-2-3-14-32(38(43)47)33(22-26-17-18-26)39(48)44-35-25-45(30-12-5-4-6-13-30)36-15-7-8-16-37(36)46(40(35)49)24-27-10-9-11-28(21-27)31-20-19-29(41)23-34(31)42/h4-13,15-16,19-21,23,26,32-33,35H,2-3,14,17-18,22,24-25H2,1H3,(H2,43,47)(H,44,48)/t32-,33+,35?/m0/s1
InChIKeyORXKKXAEOJXCIK-KTQZDYDHSA-N
XLogP8.54
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.71
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]butanediamide?
The IUPAC name of (2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]butanediamide (CID 69068127) is (2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]butanediamide.
What is the SMILES notation for (2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]butanediamide?
The canonical SMILES for (2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]butanediamide is CCCC[C@H](C(N)=O)[C@@H](CC1CC1)C(=O)NC1CN(c2ccccc2)c2ccccc2N(Cc2cccc(-c3ccc(Cl)cc3Cl)c2)C1=O.
What is the InChIKey of (2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]butanediamide?
The InChIKey is ORXKKXAEOJXCIK-KTQZDYDHSA-N. The full InChI is InChI=1S/C40H42Cl2N4O3/c1-2-3-14-32(38(43)47)33(22-26-17-18-26)39(48)44-35-25-45(30-12-5-4-6-13-30)36-15-7-8-16-37(36)46(40(35)49)24-27-10-9-11-28(21-27)31-20-19-29(41)23-34(31)42/h4-13,15-16,19-21,23,26,32-33,35H,2-3,14,17-18,22,24-25H2,1H3,(H2,43,47)(H,44,48)/t32-,33+,35?/m0/s1.
What are the key properties of (2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]butanediamide?
(2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]butanediamide has a molecular weight of 697.71 g/mol, XLogP of 8.54, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]butanediamide is sourced from PubChem (CID 69068127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).