cis-(1S,2S)-1-[[(2S,4R)-1-[(2R)-2-[3,3-dimethylbutanoyl(hydroxy)amino]-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C35H42N4O7 — CID 25168096

About cis-(1S,2S)-1-[[(2S,4R)-1-[(2R)-2-[3,3-dimethylbutanoyl(hydroxy)amino]-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

cis-(1S,2S)-1-[[(2S,4R)-1-[(2R)-2-[3,3-dimethylbutanoyl(hydroxy)amino]-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 25168096) has the molecular formula C35H42N4O7 and a molecular weight of 630.74 g/mol. Its IUPAC name is cis-(1S,2S)-1-[[(2S,4R)-1-[(2R)-2-[3,3-dimethylbutanoyl(hydroxy)amino]-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2S)-1-[[(2S,4R)-1-[(2R)-2-[3,3-dimethylbutanoyl(hydroxy)amino]-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 25168096
• Molecular Formula: C35H42N4O7
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.31
• IUPAC Name: cis-(1S,2S)-1-[[(2S,4R)-1-[(2R)-2-[3,3-dimethylbutanoyl(hydroxy)amino]-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](ON=C2c3ccccc3-c3ccccc32)CN1C(=O)[C@@H](C(C)C)N(O)C(=O)CC(C)(C)C)C(=O)O
• InChI: InChI=1S/C35H42N4O7/c1-7-21-17-35(21,33(43)44)36-31(41)27-16-22(19-38(27)32(42)30(20(2)3)39(45)28(40)18-34(4,5)6)46-37-29-25-14-10-8-12-23(25)24-13-9-11-15-26(24)29/h7-15,20-22,27,30,45H,1,16-19H2,2-6H3,(H,36,41)(H,43,44)/t21-,22-,27+,30-,35+/m1/s1
• InChIKey: FXBOPMVITATJHB-PRFAKCBDSA-N
• XLogP: 4.23
• TPSA: 148.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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-[(2R)-2-[3,3-dimethylbutanoyl(hydroxy)amino]-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1S,2S)-1-[[(2S,4R)-1-[(2R)-2-[3,3-dimethylbutanoyl(hydroxy)amino]-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 25168096) is cis-(1S,2S)-1-[[(2S,4R)-1-[(2R)-2-[3,3-dimethylbutanoyl(hydroxy)amino]-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,2S)-1-[[(2S,4R)-1-[(2R)-2-[3,3-dimethylbutanoyl(hydroxy)amino]-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2S)-1-[[(2S,4R)-1-[(2R)-2-[3,3-dimethylbutanoyl(hydroxy)amino]-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](ON=C2c3ccccc3-c3ccccc32)CN1C(=O)[C@@H](C(C)C)N(O)C(=O)CC(C)(C)C)C(=O)O.

What is the InChIKey of cis-(1S,2S)-1-[[(2S,4R)-1-[(2R)-2-[3,3-dimethylbutanoyl(hydroxy)amino]-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is FXBOPMVITATJHB-PRFAKCBDSA-N. The full InChI is InChI=1S/C35H42N4O7/c1-7-21-17-35(21,33(43)44)36-31(41)27-16-22(19-38(27)32(42)30(20(2)3)39(45)28(40)18-34(4,5)6)46-37-29-25-14-10-8-12-23(25)24-13-9-11-15-26(24)29/h7-15,20-22,27,30,45H,1,16-19H2,2-6H3,(H,36,41)(H,43,44)/t21-,22-,27+,30-,35+/m1/s1.

What are the key properties of cis-(1S,2S)-1-[[(2S,4R)-1-[(2R)-2-[3,3-dimethylbutanoyl(hydroxy)amino]-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

cis-(1S,2S)-1-[[(2S,4R)-1-[(2R)-2-[3,3-dimethylbutanoyl(hydroxy)amino]-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 630.74 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-1-[[(2S,4R)-1-[(2R)-2-[3,3-dimethylbutanoyl(hydroxy)amino]-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 25168096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).