(1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C32H46N4O4 — CID 129435098

IUPAC(1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCCCN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C32H46N4O4/c1-6-7-16-35(5)17-18-36-28(30(38)34-24-13-9-11-21(3)22(24)4)32-15-14-25(40-32)26(27(32)31(36)39)29(37)33-23-12-8-10-20(2)19-23/h8,10,12,14-15,19,21-22,24-28H,6-7,9,11,13,16-18H2,1-5H3,(H,33,37)(H,34,38)/t21-,22-,24+,25-,26+,27-,28-,32-/m0/s1
InChIKeyBIFDTQFOTZTVQK-CPKJXVQZSA-N
MW550.74 g/mol
LogP3.76
Rot. Bonds10

About (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435098) has the molecular formula C32H46N4O4 and a molecular weight of 550.74 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID129435098
Molecular FormulaC32H46N4O4
Molecular Weight550.74 g/mol
Exact Mass550.35
IUPAC Name(1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCCCN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C32H46N4O4/c1-6-7-16-35(5)17-18-36-28(30(38)34-24-13-9-11-21(3)22(24)4)32-15-14-25(40-32)26(27(32)31(36)39)29(37)33-23-12-8-10-20(2)19-23/h8,10,12,14-15,19,21-22,24-28H,6-7,9,11,13,16-18H2,1-5H3,(H,33,37)(H,34,38)/t21-,22-,24+,25-,26+,27-,28-,32-/m0/s1
InChIKeyBIFDTQFOTZTVQK-CPKJXVQZSA-N
XLogP3.76
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.74
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(1S,2R,5R,6S,7S)-3-butyl-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756471
(1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436606
(1R,2S,5S,6R,7R)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435371
3-[2-[butyl(methyl)amino]ethyl]-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503701
(1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436415
(5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049105
(1S,2R,5S,6S,7R)-3-[2-[butyl(methyl)amino]ethyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435398
(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436716
3-[2-(azepan-1-yl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503893
(1S,2R,5S,6S,7R)-3-butyl-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436747
(5R,7S)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048781
(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436800

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435098) is (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCCN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C.
What is the InChIKey of (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is BIFDTQFOTZTVQK-CPKJXVQZSA-N. The full InChI is InChI=1S/C32H46N4O4/c1-6-7-16-35(5)17-18-36-28(30(38)34-24-13-9-11-21(3)22(24)4)32-15-14-25(40-32)26(27(32)31(36)39)29(37)33-23-12-8-10-20(2)19-23/h8,10,12,14-15,19,21-22,24-28H,6-7,9,11,13,16-18H2,1-5H3,(H,33,37)(H,34,38)/t21-,22-,24+,25-,26+,27-,28-,32-/m0/s1.
What are the key properties of (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 550.74 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).