(4S,5aS,8S,8aR)-4-(2-methylpropyl)-7-phenylmethoxycarbonyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxylic acid

C21H29NO5 — CID 162418688

IUPAC(4S,5aS,8S,8aR)-4-(2-methylpropyl)-7-phenylmethoxycarbonyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxylic acid
SMILESCC(C)C[C@@H]1CCO[C@@H]2[C@@H](C1)CN(C(=O)OCc1ccccc1)[C@@H]2C(=O)O
InChIInChI=1S/C21H29NO5/c1-14(2)10-16-8-9-26-19-17(11-16)12-22(18(19)20(23)24)21(25)27-13-15-6-4-3-5-7-15/h3-7,14,16-19H,8-13H2,1-2H3,(H,23,24)/t16-,17-,18-,19+/m0/s1
InChIKeyJYXZVQGEVCRAAF-CADBVGFASA-N
MW375.47 g/mol
LogP3.55
Rot. Bonds5

About (4S,5aS,8S,8aR)-4-(2-methylpropyl)-7-phenylmethoxycarbonyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxylic acid

(4S,5aS,8S,8aR)-4-(2-methylpropyl)-7-phenylmethoxycarbonyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxylic acid (PubChem CID 162418688) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-7-phenylmethoxycarbonyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxylic acid.

Molecular Properties

Compound Name(4S,5aS,8S,8aR)-4-(2-methylpropyl)-7-phenylmethoxycarbonyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxylic acid
PubChem CID162418688
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name(4S,5aS,8S,8aR)-4-(2-methylpropyl)-7-phenylmethoxycarbonyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxylic acid
SMILESCC(C)C[C@@H]1CCO[C@@H]2[C@@H](C1)CN(C(=O)OCc1ccccc1)[C@@H]2C(=O)O
InChIInChI=1S/C21H29NO5/c1-14(2)10-16-8-9-26-19-17(11-16)12-22(18(19)20(23)24)21(25)27-13-15-6-4-3-5-7-15/h3-7,14,16-19H,8-13H2,1-2H3,(H,23,24)/t16-,17-,18-,19+/m0/s1
InChIKeyJYXZVQGEVCRAAF-CADBVGFASA-N
XLogP3.55
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,5aS,8S,8aR)-4-(2-methylpropyl)-7-phenylmethoxycarbonyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-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 (4S,5aS,8S,8aR)-4-(2-methylpropyl)-7-phenylmethoxycarbonyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxylic acid?
The IUPAC name of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-7-phenylmethoxycarbonyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxylic acid (CID 162418688) is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-7-phenylmethoxycarbonyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxylic acid.
What is the SMILES notation for (4S,5aS,8S,8aR)-4-(2-methylpropyl)-7-phenylmethoxycarbonyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxylic acid?
The canonical SMILES for (4S,5aS,8S,8aR)-4-(2-methylpropyl)-7-phenylmethoxycarbonyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxylic acid is CC(C)C[C@@H]1CCO[C@@H]2[C@@H](C1)CN(C(=O)OCc1ccccc1)[C@@H]2C(=O)O.
What is the InChIKey of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-7-phenylmethoxycarbonyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxylic acid?
The InChIKey is JYXZVQGEVCRAAF-CADBVGFASA-N. The full InChI is InChI=1S/C21H29NO5/c1-14(2)10-16-8-9-26-19-17(11-16)12-22(18(19)20(23)24)21(25)27-13-15-6-4-3-5-7-15/h3-7,14,16-19H,8-13H2,1-2H3,(H,23,24)/t16-,17-,18-,19+/m0/s1.
What are the key properties of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-7-phenylmethoxycarbonyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxylic acid?
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-7-phenylmethoxycarbonyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5aS,8S,8aR)-4-(2-methylpropyl)-7-phenylmethoxycarbonyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxylic acid is sourced from PubChem (CID 162418688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).