(2S,3R)-N'-[(3S)-1-(3-benzoylphenyl)-2-oxoazepan-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide

C33H43N3O4 — CID 69092366

IUPAC(2S,3R)-N'-[(3S)-1-(3-benzoylphenyl)-2-oxoazepan-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide
SMILESCCCC[C@H](C(N)=O)[C@@H](CC1CCCC1)C(=O)N[C@H]1CCCCN(c2cccc(C(=O)c3ccccc3)c2)C1=O
InChIInChI=1S/C33H43N3O4/c1-2-3-18-27(31(34)38)28(21-23-12-7-8-13-23)32(39)35-29-19-9-10-20-36(33(29)40)26-17-11-16-25(22-26)30(37)24-14-5-4-6-15-24/h4-6,11,14-17,22-23,27-29H,2-3,7-10,12-13,18-21H2,1H3,(H2,34,38)(H,35,39)/t27-,28+,29-/m0/s1
InChIKeyJDYLWZNAQHDNKV-NHKHRBQYSA-N
MW545.72 g/mol
LogP5.41
Rot. Bonds12

About (2S,3R)-N'-[(3S)-1-(3-benzoylphenyl)-2-oxoazepan-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide

(2S,3R)-N'-[(3S)-1-(3-benzoylphenyl)-2-oxoazepan-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide (PubChem CID 69092366) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is (2S,3R)-N'-[(3S)-1-(3-benzoylphenyl)-2-oxoazepan-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[(3S)-1-(3-benzoylphenyl)-2-oxoazepan-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide
PubChem CID69092366
Molecular FormulaC33H43N3O4
Molecular Weight545.72 g/mol
Exact Mass545.33
IUPAC Name(2S,3R)-N'-[(3S)-1-(3-benzoylphenyl)-2-oxoazepan-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide
SMILESCCCC[C@H](C(N)=O)[C@@H](CC1CCCC1)C(=O)N[C@H]1CCCCN(c2cccc(C(=O)c3ccccc3)c2)C1=O
InChIInChI=1S/C33H43N3O4/c1-2-3-18-27(31(34)38)28(21-23-12-7-8-13-23)32(39)35-29-19-9-10-20-36(33(29)40)26-17-11-16-25(22-26)30(37)24-14-5-4-6-15-24/h4-6,11,14-17,22-23,27-29H,2-3,7-10,12-13,18-21H2,1H3,(H2,34,38)(H,35,39)/t27-,28+,29-/m0/s1
InChIKeyJDYLWZNAQHDNKV-NHKHRBQYSA-N
XLogP5.41
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-[(3S)-1-(3-benzoylphenyl)-2-oxoazepan-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide?
The IUPAC name of (2S,3R)-N'-[(3S)-1-(3-benzoylphenyl)-2-oxoazepan-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide (CID 69092366) is (2S,3R)-N'-[(3S)-1-(3-benzoylphenyl)-2-oxoazepan-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide.
What is the SMILES notation for (2S,3R)-N'-[(3S)-1-(3-benzoylphenyl)-2-oxoazepan-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide?
The canonical SMILES for (2S,3R)-N'-[(3S)-1-(3-benzoylphenyl)-2-oxoazepan-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide is CCCC[C@H](C(N)=O)[C@@H](CC1CCCC1)C(=O)N[C@H]1CCCCN(c2cccc(C(=O)c3ccccc3)c2)C1=O.
What is the InChIKey of (2S,3R)-N'-[(3S)-1-(3-benzoylphenyl)-2-oxoazepan-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide?
The InChIKey is JDYLWZNAQHDNKV-NHKHRBQYSA-N. The full InChI is InChI=1S/C33H43N3O4/c1-2-3-18-27(31(34)38)28(21-23-12-7-8-13-23)32(39)35-29-19-9-10-20-36(33(29)40)26-17-11-16-25(22-26)30(37)24-14-5-4-6-15-24/h4-6,11,14-17,22-23,27-29H,2-3,7-10,12-13,18-21H2,1H3,(H2,34,38)(H,35,39)/t27-,28+,29-/m0/s1.
What are the key properties of (2S,3R)-N'-[(3S)-1-(3-benzoylphenyl)-2-oxoazepan-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide?
(2S,3R)-N'-[(3S)-1-(3-benzoylphenyl)-2-oxoazepan-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide has a molecular weight of 545.72 g/mol, XLogP of 5.41, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N'-[(3S)-1-(3-benzoylphenyl)-2-oxoazepan-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide is sourced from PubChem (CID 69092366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).