trans-(1R,2R)-1-[[(2S,4R)-4-[(E)-benzylideneamino]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-prop-2-enylcyclopropane-1-carboxylic acid

C31H42N4O7 — CID 24799751

About trans-(1R,2R)-1-[[(2S,4R)-4-[(E)-benzylideneamino]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-prop-2-enylcyclopropane-1-carboxylic acid

trans-(1R,2R)-1-[[(2S,4R)-4-[(E)-benzylideneamino]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-prop-2-enylcyclopropane-1-carboxylic acid (PubChem CID 24799751) has the molecular formula C31H42N4O7 and a molecular weight of 582.70 g/mol. Its IUPAC name is trans-(1R,2R)-1-[[(2S,4R)-4-[(E)-benzylideneamino]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-prop-2-enylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-1-[[(2S,4R)-4-[(E)-benzylideneamino]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-prop-2-enylcyclopropane-1-carboxylic acid
• PubChem CID: 24799751
• Molecular Formula: C31H42N4O7
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.31
• IUPAC Name: trans-(1R,2R)-1-[[(2S,4R)-4-[(E)-benzylideneamino]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-prop-2-enylcyclopropane-1-carboxylic acid
• SMILES: C=CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O/N=C/c2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C31H42N4O7/c1-5-11-21-17-31(21,28(38)39)34-26(36)24-16-23(42-32-18-20-12-7-6-8-13-20)19-35(24)27(37)25(30(2,3)4)33-29(40)41-22-14-9-10-15-22/h5-8,12-13,18,21-25H,1,9-11,14-17,19H2,2-4H3,(H,33,40)(H,34,36)(H,38,39)/b32-18+/t21-,23-,24+,25-,31-/m1/s1
• InChIKey: ODOXYLMCGAABOV-XSMNKILSSA-N
• XLogP: 3.63
• TPSA: 146.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 trans-(1R,2R)-1-[[(2S,4R)-4-[(E)-benzylideneamino]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-prop-2-enylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2R)-1-[[(2S,4R)-4-[(E)-benzylideneamino]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-prop-2-enylcyclopropane-1-carboxylic acid (CID 24799751) is trans-(1R,2R)-1-[[(2S,4R)-4-[(E)-benzylideneamino]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-prop-2-enylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2R)-1-[[(2S,4R)-4-[(E)-benzylideneamino]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-prop-2-enylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-1-[[(2S,4R)-4-[(E)-benzylideneamino]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-prop-2-enylcyclopropane-1-carboxylic acid is C=CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O/N=C/c2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2R)-1-[[(2S,4R)-4-[(E)-benzylideneamino]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-prop-2-enylcyclopropane-1-carboxylic acid?

The InChIKey is ODOXYLMCGAABOV-XSMNKILSSA-N. The full InChI is InChI=1S/C31H42N4O7/c1-5-11-21-17-31(21,28(38)39)34-26(36)24-16-23(42-32-18-20-12-7-6-8-13-20)19-35(24)27(37)25(30(2,3)4)33-29(40)41-22-14-9-10-15-22/h5-8,12-13,18,21-25H,1,9-11,14-17,19H2,2-4H3,(H,33,40)(H,34,36)(H,38,39)/b32-18+/t21-,23-,24+,25-,31-/m1/s1.

What are the key properties of trans-(1R,2R)-1-[[(2S,4R)-4-[(E)-benzylideneamino]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-prop-2-enylcyclopropane-1-carboxylic acid?

trans-(1R,2R)-1-[[(2S,4R)-4-[(E)-benzylideneamino]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-prop-2-enylcyclopropane-1-carboxylic acid has a molecular weight of 582.70 g/mol, XLogP of 3.63, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-1-[[(2S,4R)-4-[(E)-benzylideneamino]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-prop-2-enylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 24799751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).