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

C31H41N3O4 — CID 69061117

IUPAC(2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
SMILESCCCCC(C(N)=O)[C@@H](CC1CC1)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C31H41N3O4/c1-2-3-14-26(29(32)35)27(20-22-16-17-22)30(36)33-28-15-7-8-18-34(31(28)37)21-23-10-9-13-25(19-23)38-24-11-5-4-6-12-24/h4-6,9-13,19,22,26-28H,2-3,7-8,14-18,20-21H2,1H3,(H2,32,35)(H,33,36)/t26?,27-,28+/m1/s1
InChIKeyWVOVICZOBDCHCW-OEBVTXOESA-N
MW519.69 g/mol
LogP5.18
Rot. Bonds13

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

(2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide (PubChem CID 69061117) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is (2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide.

Molecular Properties

Compound Name(2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
PubChem CID69061117
Molecular FormulaC31H41N3O4
Molecular Weight519.69 g/mol
Exact Mass519.31
IUPAC Name(2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
SMILESCCCCC(C(N)=O)[C@@H](CC1CC1)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C31H41N3O4/c1-2-3-14-26(29(32)35)27(20-22-16-17-22)30(36)33-28-15-7-8-18-34(31(28)37)21-23-10-9-13-25(19-23)38-24-11-5-4-6-12-24/h4-6,9-13,19,22,26-28H,2-3,7-8,14-18,20-21H2,1H3,(H2,32,35)(H,33,36)/t26?,27-,28+/m1/s1
InChIKeyWVOVICZOBDCHCW-OEBVTXOESA-N
XLogP5.18
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide?
The IUPAC name of (2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide (CID 69061117) is (2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide.
What is the SMILES notation for (2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide?
The canonical SMILES for (2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide is CCCCC(C(N)=O)[C@@H](CC1CC1)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O.
What is the InChIKey of (2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide?
The InChIKey is WVOVICZOBDCHCW-OEBVTXOESA-N. The full InChI is InChI=1S/C31H41N3O4/c1-2-3-14-26(29(32)35)27(20-22-16-17-22)30(36)33-28-15-7-8-18-34(31(28)37)21-23-10-9-13-25(19-23)38-24-11-5-4-6-12-24/h4-6,9-13,19,22,26-28H,2-3,7-8,14-18,20-21H2,1H3,(H2,32,35)(H,33,36)/t26?,27-,28+/m1/s1.
What are the key properties of (2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide?
(2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide has a molecular weight of 519.69 g/mol, XLogP of 5.18, 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'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide is sourced from PubChem (CID 69061117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).