4-[[(3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]butanoic acid

C31H38N2O6 — CID 165496442

About 4-[[(3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]butanoic acid

4-[[(3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]butanoic acid (PubChem CID 165496442) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is 4-[[(3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]butanoic acid
• PubChem CID: 165496442
• Molecular Formula: C31H38N2O6
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.27
• IUPAC Name: 4-[[(3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]butanoic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@H]2CC(N(CCCC(=O)O)C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C1
• InChI: InChI=1S/C31H38N2O6/c1-31(2,3)39-29(36)32-17-20-15-22(16-21(20)18-32)33(14-8-13-28(34)35)30(37)38-19-27-25-11-6-4-9-23(25)24-10-5-7-12-26(24)27/h4-7,9-12,20-22,27H,8,13-19H2,1-3H3,(H,34,35)/t20-,21+,22?
• InChIKey: GLMVAIKURCZPBO-CBQGHPETSA-N
• XLogP: 5.75
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]butanoic acid?

The IUPAC name of 4-[[(3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]butanoic acid (CID 165496442) is 4-[[(3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]butanoic acid.

What is the SMILES notation for 4-[[(3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]butanoic acid?

The canonical SMILES for 4-[[(3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]butanoic acid is CC(C)(C)OC(=O)N1C[C@H]2CC(N(CCCC(=O)O)C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C1.

What is the InChIKey of 4-[[(3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]butanoic acid?

The InChIKey is GLMVAIKURCZPBO-CBQGHPETSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-31(2,3)39-29(36)32-17-20-15-22(16-21(20)18-32)33(14-8-13-28(34)35)30(37)38-19-27-25-11-6-4-9-23(25)24-10-5-7-12-26(24)27/h4-7,9-12,20-22,27H,8,13-19H2,1-3H3,(H,34,35)/t20-,21+,22?.

What are the key properties of 4-[[(3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]butanoic acid?

4-[[(3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]butanoic acid has a molecular weight of 534.65 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]butanoic acid is sourced from PubChem (CID 165496442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).