(2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(cyclobutylmethyl)-2-prop-2-enylbutanediamide

C40H40ClFN4O3 — CID 69064057

IUPAC(2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(cyclobutylmethyl)-2-prop-2-enylbutanediamide
SMILESC=CC[C@H](C(N)=O)[C@@H](CC1CCC1)C(=O)NC1CN(c2ccccc2)c2ccccc2N(Cc2cccc(-c3ccc(F)c(Cl)c3)c2)C1=O
InChIInChI=1S/C40H40ClFN4O3/c1-2-10-31(38(43)47)32(22-26-11-8-12-26)39(48)44-35-25-45(30-15-4-3-5-16-30)36-17-6-7-18-37(36)46(40(35)49)24-27-13-9-14-28(21-27)29-19-20-34(42)33(41)23-29/h2-7,9,13-21,23,26,31-32,35H,1,8,10-12,22,24-25H2,(H2,43,47)(H,44,48)/t31-,32+,35?/m0/s1
InChIKeyGFYCEQIJMMHURP-RKZKBVABSA-N
MW679.24 g/mol
LogP7.80
Rot. Bonds12

About (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(cyclobutylmethyl)-2-prop-2-enylbutanediamide

(2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(cyclobutylmethyl)-2-prop-2-enylbutanediamide (PubChem CID 69064057) has the molecular formula C40H40ClFN4O3 and a molecular weight of 679.24 g/mol. Its IUPAC name is (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(cyclobutylmethyl)-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(cyclobutylmethyl)-2-prop-2-enylbutanediamide
PubChem CID69064057
Molecular FormulaC40H40ClFN4O3
Molecular Weight679.24 g/mol
Exact Mass678.28
IUPAC Name(2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(cyclobutylmethyl)-2-prop-2-enylbutanediamide
SMILESC=CC[C@H](C(N)=O)[C@@H](CC1CCC1)C(=O)NC1CN(c2ccccc2)c2ccccc2N(Cc2cccc(-c3ccc(F)c(Cl)c3)c2)C1=O
InChIInChI=1S/C40H40ClFN4O3/c1-2-10-31(38(43)47)32(22-26-11-8-12-26)39(48)44-35-25-45(30-15-4-3-5-16-30)36-17-6-7-18-37(36)46(40(35)49)24-27-13-9-14-28(21-27)29-19-20-34(42)33(41)23-29/h2-7,9,13-21,23,26,31-32,35H,1,8,10-12,22,24-25H2,(H2,43,47)(H,44,48)/t31-,32+,35?/m0/s1
InChIKeyGFYCEQIJMMHURP-RKZKBVABSA-N
XLogP7.80
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.24
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(cyclobutylmethyl)-2-prop-2-enylbutanediamide?
The IUPAC name of (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(cyclobutylmethyl)-2-prop-2-enylbutanediamide (CID 69064057) is (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(cyclobutylmethyl)-2-prop-2-enylbutanediamide.
What is the SMILES notation for (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(cyclobutylmethyl)-2-prop-2-enylbutanediamide?
The canonical SMILES for (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(cyclobutylmethyl)-2-prop-2-enylbutanediamide is C=CC[C@H](C(N)=O)[C@@H](CC1CCC1)C(=O)NC1CN(c2ccccc2)c2ccccc2N(Cc2cccc(-c3ccc(F)c(Cl)c3)c2)C1=O.
What is the InChIKey of (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(cyclobutylmethyl)-2-prop-2-enylbutanediamide?
The InChIKey is GFYCEQIJMMHURP-RKZKBVABSA-N. The full InChI is InChI=1S/C40H40ClFN4O3/c1-2-10-31(38(43)47)32(22-26-11-8-12-26)39(48)44-35-25-45(30-15-4-3-5-16-30)36-17-6-7-18-37(36)46(40(35)49)24-27-13-9-14-28(21-27)29-19-20-34(42)33(41)23-29/h2-7,9,13-21,23,26,31-32,35H,1,8,10-12,22,24-25H2,(H2,43,47)(H,44,48)/t31-,32+,35?/m0/s1.
What are the key properties of (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(cyclobutylmethyl)-2-prop-2-enylbutanediamide?
(2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(cyclobutylmethyl)-2-prop-2-enylbutanediamide has a molecular weight of 679.24 g/mol, XLogP of 7.80, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(cyclobutylmethyl)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 69064057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).