cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C34H42N4O7S — CID 25263998

About cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 25263998) has the molecular formula C34H42N4O7S and a molecular weight of 650.80 g/mol. Its IUPAC name is cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 25263998
• Molecular Formula: C34H42N4O7S
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.28
• IUPAC Name: cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](O/N=C/c2ccccc2-c2cccs2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C34H42N4O7S/c1-5-22-18-34(22,31(41)42)37-29(39)26-17-24(45-35-19-21-11-6-9-14-25(21)27-15-10-16-46-27)20-38(26)30(40)28(33(2,3)4)36-32(43)44-23-12-7-8-13-23/h5-6,9-11,14-16,19,22-24,26,28H,1,7-8,12-13,17-18,20H2,2-4H3,(H,36,43)(H,37,39)(H,41,42)/b35-19+/t22-,24-,26+,28-,34+/m1/s1
• InChIKey: BVBQFYDBMIHTBN-OOEGOSEZSA-N
• XLogP: 4.96
• TPSA: 146.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 25263998) is cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](O/N=C/c2ccccc2-c2cccs2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O.

What is the InChIKey of cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is BVBQFYDBMIHTBN-OOEGOSEZSA-N. The full InChI is InChI=1S/C34H42N4O7S/c1-5-22-18-34(22,31(41)42)37-29(39)26-17-24(45-35-19-21-11-6-9-14-25(21)27-15-10-16-46-27)20-38(26)30(40)28(33(2,3)4)36-32(43)44-23-12-7-8-13-23/h5-6,9-11,14-16,19,22-24,26,28H,1,7-8,12-13,17-18,20H2,2-4H3,(H,36,43)(H,37,39)(H,41,42)/b35-19+/t22-,24-,26+,28-,34+/m1/s1.

What are the key properties of cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 650.80 g/mol, XLogP of 4.96, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 25263998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).