(2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide

C31H43N3O4 — CID 69062319

IUPAC(2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
SMILESCCCCC(C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C31H43N3O4/c1-4-5-16-26(29(32)35)27(19-22(2)3)30(36)33-28-17-9-10-18-34(31(28)37)21-23-12-11-15-25(20-23)38-24-13-7-6-8-14-24/h6-8,11-15,20,22,26-28H,4-5,9-10,16-19,21H2,1-3H3,(H2,32,35)(H,33,36)/t26?,27-,28+/m1/s1
InChIKeyAGHFNSOZVBICLL-OEBVTXOESA-N
MW521.70 g/mol
LogP5.43
Rot. Bonds13

About (2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide

(2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide (PubChem CID 69062319) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is (2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide.

Molecular Properties

Compound Name(2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
PubChem CID69062319
Molecular FormulaC31H43N3O4
Molecular Weight521.70 g/mol
Exact Mass521.33
IUPAC Name(2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
SMILESCCCCC(C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C31H43N3O4/c1-4-5-16-26(29(32)35)27(19-22(2)3)30(36)33-28-17-9-10-18-34(31(28)37)21-23-12-11-15-25(20-23)38-24-13-7-6-8-14-24/h6-8,11-15,20,22,26-28H,4-5,9-10,16-19,21H2,1-3H3,(H2,32,35)(H,33,36)/t26?,27-,28+/m1/s1
InChIKeyAGHFNSOZVBICLL-OEBVTXOESA-N
XLogP5.43
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
CID 69061117
N-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 23400123
(2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 135550509
(3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 89317569
3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 91255942
(2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 69065864
N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
CID 90949116
(2S,3R)-N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
CID 69062332
3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 91491146
(2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide
CID 69059192
(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
(2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
CID 67550032

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide?
The IUPAC name of (2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide (CID 69062319) is (2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide.
What is the SMILES notation for (2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide?
The canonical SMILES for (2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide is CCCCC(C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O.
What is the InChIKey of (2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide?
The InChIKey is AGHFNSOZVBICLL-OEBVTXOESA-N. The full InChI is InChI=1S/C31H43N3O4/c1-4-5-16-26(29(32)35)27(19-22(2)3)30(36)33-28-17-9-10-18-34(31(28)37)21-23-12-11-15-25(20-23)38-24-13-7-6-8-14-24/h6-8,11-15,20,22,26-28H,4-5,9-10,16-19,21H2,1-3H3,(H2,32,35)(H,33,36)/t26?,27-,28+/m1/s1.
What are the key properties of (2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide?
(2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide has a molecular weight of 521.70 g/mol, XLogP of 5.43, 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-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide is sourced from PubChem (CID 69062319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).