trans-(1R,2S)-1-[[2-[acetyl(cyclopentylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide

C29H35N3O6S — CID 59009621

IUPACtrans-(1R,2S)-1-[[2-[acetyl(cyclopentylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)CN(CC1CCCC1)C(C)=O)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C29H35N3O6S/c1-3-24-17-29(24,30-27(34)19-32(21(2)33)18-22-10-7-8-11-22)28(35)31-39(36,37)26-15-9-14-25(16-26)38-20-23-12-5-4-6-13-23/h3-6,9,12-16,22,24H,1,7-8,10-11,17-20H2,2H3,(H,30,34)(H,31,35)/t24-,29-/m1/s1
InChIKeyRGNRVYYQBYWWRN-FUFSCUOVSA-N
MW553.68 g/mol
LogP3.17
Rot. Bonds12

About trans-(1R,2S)-1-[[2-[acetyl(cyclopentylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[[2-[acetyl(cyclopentylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 59009621) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[2-[acetyl(cyclopentylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[2-[acetyl(cyclopentylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide
PubChem CID59009621
Molecular FormulaC29H35N3O6S
Molecular Weight553.68 g/mol
Exact Mass553.22
IUPAC Nametrans-(1R,2S)-1-[[2-[acetyl(cyclopentylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)CN(CC1CCCC1)C(C)=O)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C29H35N3O6S/c1-3-24-17-29(24,30-27(34)19-32(21(2)33)18-22-10-7-8-11-22)28(35)31-39(36,37)26-15-9-14-25(16-26)38-20-23-12-5-4-6-13-23/h3-6,9,12-16,22,24H,1,7-8,10-11,17-20H2,2H3,(H,30,34)(H,31,35)/t24-,29-/m1/s1
InChIKeyRGNRVYYQBYWWRN-FUFSCUOVSA-N
XLogP3.17
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze trans-(1R,2S)-1-[[2-[acetyl(cyclopentylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide 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 trans-(1R,2S)-1-[[2-[acetyl(cyclopentylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-1-[[2-[acetyl(cyclopentylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide (CID 59009621) is trans-(1R,2S)-1-[[2-[acetyl(cyclopentylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-1-[[2-[acetyl(cyclopentylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-1-[[2-[acetyl(cyclopentylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)CN(CC1CCCC1)C(C)=O)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of trans-(1R,2S)-1-[[2-[acetyl(cyclopentylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is RGNRVYYQBYWWRN-FUFSCUOVSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-3-24-17-29(24,30-27(34)19-32(21(2)33)18-22-10-7-8-11-22)28(35)31-39(36,37)26-15-9-14-25(16-26)38-20-23-12-5-4-6-13-23/h3-6,9,12-16,22,24H,1,7-8,10-11,17-20H2,2H3,(H,30,34)(H,31,35)/t24-,29-/m1/s1.
What are the key properties of trans-(1R,2S)-1-[[2-[acetyl(cyclopentylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide?
trans-(1R,2S)-1-[[2-[acetyl(cyclopentylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 553.68 g/mol, XLogP of 3.17, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[2-[acetyl(cyclopentylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 59009621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).