(1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C29H37N3O7 — CID 70328664

About (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 70328664) has the molecular formula C29H37N3O7 and a molecular weight of 539.63 g/mol. Its IUPAC name is (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 70328664
• Molecular Formula: C29H37N3O7
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.26
• IUPAC Name: (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(=C)C)C(=O)O
• InChI: InChI=1S/C29H37N3O7/c1-4-20-15-29(20,27(35)36)31-25(33)23-14-22(38-17-19-10-6-5-7-11-19)16-32(23)26(34)24(18(2)3)30-28(37)39-21-12-8-9-13-21/h4-7,10-11,20-24H,1-2,8-9,12-17H2,3H3,(H,30,37)(H,31,33)(H,35,36)/t20?,22-,23+,24+,29-/m1/s1
• InChIKey: GVBYSNNMZHWVPD-RZSUDGJTSA-N
• XLogP: 2.93
• TPSA: 134.27 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	539.63
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 70328664) is (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(=C)C)C(=O)O.

What is the InChIKey of (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is GVBYSNNMZHWVPD-RZSUDGJTSA-N. The full InChI is InChI=1S/C29H37N3O7/c1-4-20-15-29(20,27(35)36)31-25(33)23-14-22(38-17-19-10-6-5-7-11-19)16-32(23)26(34)24(18(2)3)30-28(37)39-21-12-8-9-13-21/h4-7,10-11,20-24H,1-2,8-9,12-17H2,3H3,(H,30,37)(H,31,33)(H,35,36)/t20?,22-,23+,24+,29-/m1/s1.

What are the key properties of (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

(1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 539.63 g/mol, XLogP of 2.93, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70328664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).