(3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C20H27N3O4 — CID 122077443

IUPAC(3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1cc(C(=O)NC(C)C)ccc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H27N3O4/c1-12(2)21-17(24)14-6-7-16(13(3)9-14)22-19(27)23-10-15-5-4-8-20(15,11-23)18(25)26/h6-7,9,12,15H,4-5,8,10-11H2,1-3H3,(H,21,24)(H,22,27)(H,25,26)/t15-,20+/m0/s1
InChIKeyCPJVUHWQZFFKTC-MGPUTAFESA-N
MW373.45 g/mol
LogP2.85
Rot. Bonds4

About (3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122077443) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is (3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122077443
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name(3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1cc(C(=O)NC(C)C)ccc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H27N3O4/c1-12(2)21-17(24)14-6-7-16(13(3)9-14)22-19(27)23-10-15-5-4-8-20(15,11-23)18(25)26/h6-7,9,12,15H,4-5,8,10-11H2,1-3H3,(H,21,24)(H,22,27)(H,25,26)/t15-,20+/m0/s1
InChIKeyCPJVUHWQZFFKTC-MGPUTAFESA-N
XLogP2.85
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-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

Related Compounds

(3aS,6aR)-2-[[2-methyl-5-(methylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075534
(3aS,6aR)-2-[(4-carbamoyl-2-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095144
(3aS,6aR)-2-[(2-bromo-4-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073890
(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,6aR)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122091245
(3aS,6aR)-2-[(2-methoxy-5-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073804
(3aS,6aR)-2-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095074
(3aS,6aR)-2-[(2-methylsulfanylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073833
(3aS,6aR)-2-[(4-chloro-2-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122087809
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
(3aS,6aR)-2-[(2-fluoro-5-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086530
(3aS,6aR)-2-[(2-bromo-5-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078574

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122077443) is (3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1cc(C(=O)NC(C)C)ccc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is CPJVUHWQZFFKTC-MGPUTAFESA-N. The full InChI is InChI=1S/C20H27N3O4/c1-12(2)21-17(24)14-6-7-16(13(3)9-14)22-19(27)23-10-15-5-4-8-20(15,11-23)18(25)26/h6-7,9,12,15H,4-5,8,10-11H2,1-3H3,(H,21,24)(H,22,27)(H,25,26)/t15-,20+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 373.45 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122077443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).