1-[[(2S,4R)-4-[(4-methoxybenzoyl)amino]-1-[(2S)-8-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C32H48N4O8 — CID 71021738

About 1-[[(2S,4R)-4-[(4-methoxybenzoyl)amino]-1-[(2S)-8-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[(2S,4R)-4-[(4-methoxybenzoyl)amino]-1-[(2S)-8-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 71021738) has the molecular formula C32H48N4O8 and a molecular weight of 616.76 g/mol. Its IUPAC name is 1-[[(2S,4R)-4-[(4-methoxybenzoyl)amino]-1-[(2S)-8-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(2S,4R)-4-[(4-methoxybenzoyl)amino]-1-[(2S)-8-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 71021738
• Molecular Formula: C32H48N4O8
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.35
• IUPAC Name: 1-[[(2S,4R)-4-[(4-methoxybenzoyl)amino]-1-[(2S)-8-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• SMILES: COc1ccc(C(=O)N[C@@H]2C[C@@H](C(=O)NC3(C(=O)O)CC3)N(C(=O)[C@H](CCCCCC(C)C)NC(=O)OC(C)(C)C)C2)cc1
• InChI: InChI=1S/C32H48N4O8/c1-20(2)10-8-7-9-11-24(34-30(42)44-31(3,4)5)28(39)36-19-22(33-26(37)21-12-14-23(43-6)15-13-21)18-25(36)27(38)35-32(16-17-32)29(40)41/h12-15,20,22,24-25H,7-11,16-19H2,1-6H3,(H,33,37)(H,34,42)(H,35,38)(H,40,41)/t22-,24+,25+/m1/s1
• InChIKey: IHBIVYDFVXFMHG-VJTSUQJLSA-N
• XLogP: 3.63
• TPSA: 163.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-4-[(4-methoxybenzoyl)amino]-1-[(2S)-8-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[(2S,4R)-4-[(4-methoxybenzoyl)amino]-1-[(2S)-8-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 71021738) is 1-[[(2S,4R)-4-[(4-methoxybenzoyl)amino]-1-[(2S)-8-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[(2S,4R)-4-[(4-methoxybenzoyl)amino]-1-[(2S)-8-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[(2S,4R)-4-[(4-methoxybenzoyl)amino]-1-[(2S)-8-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is COc1ccc(C(=O)N[C@@H]2C[C@@H](C(=O)NC3(C(=O)O)CC3)N(C(=O)[C@H](CCCCCC(C)C)NC(=O)OC(C)(C)C)C2)cc1.

What is the InChIKey of 1-[[(2S,4R)-4-[(4-methoxybenzoyl)amino]-1-[(2S)-8-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The InChIKey is IHBIVYDFVXFMHG-VJTSUQJLSA-N. The full InChI is InChI=1S/C32H48N4O8/c1-20(2)10-8-7-9-11-24(34-30(42)44-31(3,4)5)28(39)36-19-22(33-26(37)21-12-14-23(43-6)15-13-21)18-25(36)27(38)35-32(16-17-32)29(40)41/h12-15,20,22,24-25H,7-11,16-19H2,1-6H3,(H,33,37)(H,34,42)(H,35,38)(H,40,41)/t22-,24+,25+/m1/s1.

What are the key properties of 1-[[(2S,4R)-4-[(4-methoxybenzoyl)amino]-1-[(2S)-8-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

1-[[(2S,4R)-4-[(4-methoxybenzoyl)amino]-1-[(2S)-8-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 616.76 g/mol, XLogP of 3.63, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,4R)-4-[(4-methoxybenzoyl)amino]-1-[(2S)-8-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71021738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).