(2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide

C36H45N3O3 — CID 69059192

IUPAC(2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide
SMILESCCCC[C@H](C(N)=O)[C@@H](CC1CCC1)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc4ccccc4c3)c2)C1=O
InChIInChI=1S/C36H45N3O3/c1-2-3-16-31(34(37)40)32(22-25-10-8-11-25)35(41)38-33-17-6-7-20-39(36(33)42)24-26-12-9-15-28(21-26)30-19-18-27-13-4-5-14-29(27)23-30/h4-5,9,12-15,18-19,21,23,25,31-33H,2-3,6-8,10-11,16-17,20,22,24H2,1H3,(H2,37,40)(H,38,41)/t31-,32+,33-/m0/s1
InChIKeyPDIKDHFTCYMOCI-DSPMFFIESA-N
MW567.77 g/mol
LogP6.60
Rot. Bonds12

About (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide

(2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide (PubChem CID 69059192) has the molecular formula C36H45N3O3 and a molecular weight of 567.77 g/mol. Its IUPAC name is (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide.

Molecular Properties

Compound Name(2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide
PubChem CID69059192
Molecular FormulaC36H45N3O3
Molecular Weight567.77 g/mol
Exact Mass567.35
IUPAC Name(2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide
SMILESCCCC[C@H](C(N)=O)[C@@H](CC1CCC1)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc4ccccc4c3)c2)C1=O
InChIInChI=1S/C36H45N3O3/c1-2-3-16-31(34(37)40)32(22-25-10-8-11-25)35(41)38-33-17-6-7-20-39(36(33)42)24-26-12-9-15-28(21-26)30-19-18-27-13-4-5-14-29(27)23-30/h4-5,9,12-15,18-19,21,23,25,31-33H,2-3,6-8,10-11,16-17,20,22,24H2,1H3,(H2,37,40)(H,38,41)/t31-,32+,33-/m0/s1
InChIKeyPDIKDHFTCYMOCI-DSPMFFIESA-N
XLogP6.60
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.77
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide?
The IUPAC name of (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide (CID 69059192) is (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide.
What is the SMILES notation for (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide?
The canonical SMILES for (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide is CCCC[C@H](C(N)=O)[C@@H](CC1CCC1)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc4ccccc4c3)c2)C1=O.
What is the InChIKey of (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide?
The InChIKey is PDIKDHFTCYMOCI-DSPMFFIESA-N. The full InChI is InChI=1S/C36H45N3O3/c1-2-3-16-31(34(37)40)32(22-25-10-8-11-25)35(41)38-33-17-6-7-20-39(36(33)42)24-26-12-9-15-28(21-26)30-19-18-27-13-4-5-14-29(27)23-30/h4-5,9,12-15,18-19,21,23,25,31-33H,2-3,6-8,10-11,16-17,20,22,24H2,1H3,(H2,37,40)(H,38,41)/t31-,32+,33-/m0/s1.
What are the key properties of (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide?
(2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide has a molecular weight of 567.77 g/mol, XLogP of 6.60, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide is sourced from PubChem (CID 69059192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).