3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-5-cyclopropyl-2-oxopentanoic acid

C29H47N3O7 — CID 163591467

About 3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-5-cyclopropyl-2-oxopentanoic acid

3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-5-cyclopropyl-2-oxopentanoic acid (PubChem CID 163591467) has the molecular formula C29H47N3O7 and a molecular weight of 549.71 g/mol. Its IUPAC name is 3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-5-cyclopropyl-2-oxopentanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-5-cyclopropyl-2-oxopentanoic acid
• PubChem CID: 163591467
• Molecular Formula: C29H47N3O7
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.34
• IUPAC Name: 3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-5-cyclopropyl-2-oxopentanoic acid
• SMILES: CC(C)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)[C@@H]1C(=O)NC(CCC1CC1)C(=O)C(=O)O
• InChI: InChI=1S/C29H47N3O7/c1-17(2)20-15-16-32(23(20)25(34)30-21(24(33)27(36)37)14-13-18-11-12-18)26(35)22(19-9-7-6-8-10-19)31-28(38)39-29(3,4)5/h17-23H,6-16H2,1-5H3,(H,30,34)(H,31,38)(H,36,37)/t20?,21?,22-,23-/m0/s1
• InChIKey: GPWCYOFEHGJMFF-BBITVKMKSA-N
• XLogP: 3.66
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-5-cyclopropyl-2-oxopentanoic acid?

The IUPAC name of 3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-5-cyclopropyl-2-oxopentanoic acid (CID 163591467) is 3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-5-cyclopropyl-2-oxopentanoic acid.

What is the SMILES notation for 3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-5-cyclopropyl-2-oxopentanoic acid?

The canonical SMILES for 3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-5-cyclopropyl-2-oxopentanoic acid is CC(C)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)[C@@H]1C(=O)NC(CCC1CC1)C(=O)C(=O)O.

What is the InChIKey of 3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-5-cyclopropyl-2-oxopentanoic acid?

The InChIKey is GPWCYOFEHGJMFF-BBITVKMKSA-N. The full InChI is InChI=1S/C29H47N3O7/c1-17(2)20-15-16-32(23(20)25(34)30-21(24(33)27(36)37)14-13-18-11-12-18)26(35)22(19-9-7-6-8-10-19)31-28(38)39-29(3,4)5/h17-23H,6-16H2,1-5H3,(H,30,34)(H,31,38)(H,36,37)/t20?,21?,22-,23-/m0/s1.

What are the key properties of 3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-5-cyclopropyl-2-oxopentanoic acid?

3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-5-cyclopropyl-2-oxopentanoic acid has a molecular weight of 549.71 g/mol, XLogP of 3.66, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-5-cyclopropyl-2-oxopentanoic acid is sourced from PubChem (CID 163591467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).