(2S,3S,4S,5S)-3-tert-butyl-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid

C35H48N2O5 — CID 140858456

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)c1ccccc1[C@H]1[C@@H](NCc2cccc3c2OC(C)(C)C3)[C@H](C(C)(C)C)[C@@H](C(=O)O)N1C(=O)[C@@H]1CCCCO1
InChIInChI=1S/C35H48N2O5/c1-21(2)24-15-8-9-16-25(24)29-28(36-20-23-14-12-13-22-19-35(6,7)42-31(22)23)27(34(3,4)5)30(33(39)40)37(29)32(38)26-17-10-11-18-41-26/h8-9,12-16,21,26-30,36H,10-11,17-20H2,1-7H3,(H,39,40)/t26-,27-,28-,29-,30-/m0/s1
InChIKeyCTKWASSLHRPSJY-IIZANFQQSA-N
MW576.78 g/mol
LogP6.25
Rot. Bonds7

About (2S,3S,4S,5S)-3-tert-butyl-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 140858456) has the molecular formula C35H48N2O5 and a molecular weight of 576.78 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID140858456
Molecular FormulaC35H48N2O5
Molecular Weight576.78 g/mol
Exact Mass576.36
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)c1ccccc1[C@H]1[C@@H](NCc2cccc3c2OC(C)(C)C3)[C@H](C(C)(C)C)[C@@H](C(=O)O)N1C(=O)[C@@H]1CCCCO1
InChIInChI=1S/C35H48N2O5/c1-21(2)24-15-8-9-16-25(24)29-28(36-20-23-14-12-13-22-19-35(6,7)42-31(22)23)27(34(3,4)5)30(33(39)40)37(29)32(38)26-17-10-11-18-41-26/h8-9,12-16,21,26-30,36H,10-11,17-20H2,1-7H3,(H,39,40)/t26-,27-,28-,29-,30-/m0/s1
InChIKeyCTKWASSLHRPSJY-IIZANFQQSA-N
XLogP6.25
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.78
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4S,5S)-3-tert-butyl-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid 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,3S,4S,5S)-3-tert-butyl-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid (CID 140858456) is (2S,3S,4S,5S)-3-tert-butyl-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid is CC(C)c1ccccc1[C@H]1[C@@H](NCc2cccc3c2OC(C)(C)C3)[C@H](C(C)(C)C)[C@@H](C(=O)O)N1C(=O)[C@@H]1CCCCO1.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is CTKWASSLHRPSJY-IIZANFQQSA-N. The full InChI is InChI=1S/C35H48N2O5/c1-21(2)24-15-8-9-16-25(24)29-28(36-20-23-14-12-13-22-19-35(6,7)42-31(22)23)27(34(3,4)5)30(33(39)40)37(29)32(38)26-17-10-11-18-41-26/h8-9,12-16,21,26-30,36H,10-11,17-20H2,1-7H3,(H,39,40)/t26-,27-,28-,29-,30-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 576.78 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-3-tert-butyl-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).