(3S,3aS,6aR)-2-(4-methoxy-1-phenylmethoxycarbonylindole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C26H26N2O6 — CID 162695742

IUPAC(3S,3aS,6aR)-2-(4-methoxy-1-phenylmethoxycarbonylindole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCOc1cccc2c1cc(C(=O)N1C[C@@H]3CCC[C@@H]3[C@H]1C(=O)O)n2C(=O)OCc1ccccc1
InChIInChI=1S/C26H26N2O6/c1-33-22-12-6-11-20-19(22)13-21(28(20)26(32)34-15-16-7-3-2-4-8-16)24(29)27-14-17-9-5-10-18(17)23(27)25(30)31/h2-4,6-8,11-13,17-18,23H,5,9-10,14-15H2,1H3,(H,30,31)/t17-,18-,23-/m0/s1
InChIKeyFQXLYZMVOBORMI-BSRJHKFKSA-N
MW462.50 g/mol
LogP4.16
Rot. Bonds5

About (3S,3aS,6aR)-2-(4-methoxy-1-phenylmethoxycarbonylindole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

(3S,3aS,6aR)-2-(4-methoxy-1-phenylmethoxycarbonylindole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 162695742) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(4-methoxy-1-phenylmethoxycarbonylindole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-(4-methoxy-1-phenylmethoxycarbonylindole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID162695742
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name(3S,3aS,6aR)-2-(4-methoxy-1-phenylmethoxycarbonylindole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCOc1cccc2c1cc(C(=O)N1C[C@@H]3CCC[C@@H]3[C@H]1C(=O)O)n2C(=O)OCc1ccccc1
InChIInChI=1S/C26H26N2O6/c1-33-22-12-6-11-20-19(22)13-21(28(20)26(32)34-15-16-7-3-2-4-8-16)24(29)27-14-17-9-5-10-18(17)23(27)25(30)31/h2-4,6-8,11-13,17-18,23H,5,9-10,14-15H2,1H3,(H,30,31)/t17-,18-,23-/m0/s1
InChIKeyFQXLYZMVOBORMI-BSRJHKFKSA-N
XLogP4.16
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,6aR)-2-(4-methoxy-1-phenylmethoxycarbonylindole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

(3S,3aR,6aS)-2-phenylmethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 135317799
2-phenylmethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 73243312
2-O-benzyl 3-O-methyl (3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135317961
2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59356485
(2S,3R)-3-cyclohexyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 58051374
(3S,3aS,6aR)-2-(4-methoxy-1H-benzimidazole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 162695551
benzyl (3aS,6aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 70860462
2-(1-propylpyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891071
(3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129469043
2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclohexyl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
CID 163889941
2-(4-ethylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890783
methyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 168917474

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-(4-methoxy-1-phenylmethoxycarbonylindole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3S,3aS,6aR)-2-(4-methoxy-1-phenylmethoxycarbonylindole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 162695742) is (3S,3aS,6aR)-2-(4-methoxy-1-phenylmethoxycarbonylindole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3S,3aS,6aR)-2-(4-methoxy-1-phenylmethoxycarbonylindole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3S,3aS,6aR)-2-(4-methoxy-1-phenylmethoxycarbonylindole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is COc1cccc2c1cc(C(=O)N1C[C@@H]3CCC[C@@H]3[C@H]1C(=O)O)n2C(=O)OCc1ccccc1.
What is the InChIKey of (3S,3aS,6aR)-2-(4-methoxy-1-phenylmethoxycarbonylindole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is FQXLYZMVOBORMI-BSRJHKFKSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-33-22-12-6-11-20-19(22)13-21(28(20)26(32)34-15-16-7-3-2-4-8-16)24(29)27-14-17-9-5-10-18(17)23(27)25(30)31/h2-4,6-8,11-13,17-18,23H,5,9-10,14-15H2,1H3,(H,30,31)/t17-,18-,23-/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-(4-methoxy-1-phenylmethoxycarbonylindole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
(3S,3aS,6aR)-2-(4-methoxy-1-phenylmethoxycarbonylindole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 462.50 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-(4-methoxy-1-phenylmethoxycarbonylindole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 162695742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).