(2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-propylbutanediamide

C39H43N3O3 — CID 69065928

IUPAC(2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-propylbutanediamide
SMILESCCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1C(=O)N(Cc2cccc(-c3ccc(C)cc3)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C39H43N3O3/c1-5-11-33(37(40)43)34(22-25(2)3)38(44)41-36-32-16-7-6-14-30(32)31-15-8-9-17-35(31)42(39(36)45)24-27-12-10-13-29(23-27)28-20-18-26(4)19-21-28/h6-10,12-21,23,25,33-34,36H,5,11,22,24H2,1-4H3,(H2,40,43)(H,41,44)/t33-,34+,36?/m0/s1
InChIKeyDDQUGZSLBWYEEX-WLRRAVMWSA-N
MW601.79 g/mol
LogP7.60
Rot. Bonds11

About (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-propylbutanediamide

(2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-propylbutanediamide (PubChem CID 69065928) has the molecular formula C39H43N3O3 and a molecular weight of 601.79 g/mol. Its IUPAC name is (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-propylbutanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-propylbutanediamide
PubChem CID69065928
Molecular FormulaC39H43N3O3
Molecular Weight601.79 g/mol
Exact Mass601.33
IUPAC Name(2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-propylbutanediamide
SMILESCCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1C(=O)N(Cc2cccc(-c3ccc(C)cc3)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C39H43N3O3/c1-5-11-33(37(40)43)34(22-25(2)3)38(44)41-36-32-16-7-6-14-30(32)31-15-8-9-17-35(31)42(39(36)45)24-27-12-10-13-29(23-27)28-20-18-26(4)19-21-28/h6-10,12-21,23,25,33-34,36H,5,11,22,24H2,1-4H3,(H2,40,43)(H,41,44)/t33-,34+,36?/m0/s1
InChIKeyDDQUGZSLBWYEEX-WLRRAVMWSA-N
XLogP7.60
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 69059645
(2S,3R)-N'-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-3-(2-methylpropyl)-2-propylbutanediamide
CID 69058751
(2S,3R)-3-(cyclopentylmethyl)-N'-[6-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide
CID 69061536
(2S,3R)-N'-[5-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclopropylmethyl)-2-prop-2-enylbutanediamide
CID 69061662
(2S,3R)-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide
CID 69061169
(2S,3R)-N'-[5-(cyclobutylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 69056289
(2R,3S)-N-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-2-(cyclopropylmethyl)-3-hydroxyheptanamide
CID 154430918
(2R,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
CID 23351268
(2S)-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
CID 58754606
(2S,3R)-N'-[5-(3-benzoylphenyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(cyclobutylmethyl)-2-propylbutanediamide
CID 69091945
(2S,3R)-N'-[1-(2-cyclobutylethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
CID 69056291
(2S,3S)-2-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]azepan-3-yl]-3-propylbutanediamide
CID 58754610

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-propylbutanediamide?
The IUPAC name of (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-propylbutanediamide (CID 69065928) is (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-propylbutanediamide.
What is the SMILES notation for (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-propylbutanediamide?
The canonical SMILES for (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-propylbutanediamide is CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1C(=O)N(Cc2cccc(-c3ccc(C)cc3)c2)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-propylbutanediamide?
The InChIKey is DDQUGZSLBWYEEX-WLRRAVMWSA-N. The full InChI is InChI=1S/C39H43N3O3/c1-5-11-33(37(40)43)34(22-25(2)3)38(44)41-36-32-16-7-6-14-30(32)31-15-8-9-17-35(31)42(39(36)45)24-27-12-10-13-29(23-27)28-20-18-26(4)19-21-28/h6-10,12-21,23,25,33-34,36H,5,11,22,24H2,1-4H3,(H2,40,43)(H,41,44)/t33-,34+,36?/m0/s1.
What are the key properties of (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-propylbutanediamide?
(2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-propylbutanediamide has a molecular weight of 601.79 g/mol, XLogP of 7.60, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-propylbutanediamide is sourced from PubChem (CID 69065928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).