cis-(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2R)-3-methyl-2-(piperidine-1-carbonyloxyamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C35H41N5O7 — CID 25167822

About cis-(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2R)-3-methyl-2-(piperidine-1-carbonyloxyamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

cis-(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2R)-3-methyl-2-(piperidine-1-carbonyloxyamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 25167822) has the molecular formula C35H41N5O7 and a molecular weight of 643.74 g/mol. Its IUPAC name is cis-(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2R)-3-methyl-2-(piperidine-1-carbonyloxyamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2R)-3-methyl-2-(piperidine-1-carbonyloxyamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 25167822
• Molecular Formula: C35H41N5O7
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.30
• IUPAC Name: cis-(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2R)-3-methyl-2-(piperidine-1-carbonyloxyamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-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](NOC(=O)N1CCCCC1)C(C)C)C(=O)O
• InChI: InChI=1S/C35H41N5O7/c1-4-22-19-35(22,33(43)44)36-31(41)28-18-23(46-38-30-26-14-8-6-12-24(26)25-13-7-9-15-27(25)30)20-40(28)32(42)29(21(2)3)37-47-34(45)39-16-10-5-11-17-39/h4,6-9,12-15,21-23,28-29,37H,1,5,10-11,16-20H2,2-3H3,(H,36,41)(H,43,44)/t22-,23-,28+,29-,35+/m1/s1
• InChIKey: XOFIPDHDXNWWDI-BBXWFHLZSA-N
• XLogP: 3.70
• TPSA: 149.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	3.70
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)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2R)-3-methyl-2-(piperidine-1-carbonyloxyamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2R)-3-methyl-2-(piperidine-1-carbonyloxyamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 25167822) is cis-(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2R)-3-methyl-2-(piperidine-1-carbonyloxyamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2R)-3-methyl-2-(piperidine-1-carbonyloxyamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2R)-3-methyl-2-(piperidine-1-carbonyloxyamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-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](NOC(=O)N1CCCCC1)C(C)C)C(=O)O.

What is the InChIKey of cis-(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2R)-3-methyl-2-(piperidine-1-carbonyloxyamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The InChIKey is XOFIPDHDXNWWDI-BBXWFHLZSA-N. The full InChI is InChI=1S/C35H41N5O7/c1-4-22-19-35(22,33(43)44)36-31(41)28-18-23(46-38-30-26-14-8-6-12-24(26)25-13-7-9-15-27(25)30)20-40(28)32(42)29(21(2)3)37-47-34(45)39-16-10-5-11-17-39/h4,6-9,12-15,21-23,28-29,37H,1,5,10-11,16-20H2,2-3H3,(H,36,41)(H,43,44)/t22-,23-,28+,29-,35+/m1/s1.

What are the key properties of cis-(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2R)-3-methyl-2-(piperidine-1-carbonyloxyamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

cis-(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2R)-3-methyl-2-(piperidine-1-carbonyloxyamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 643.74 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2R)-3-methyl-2-(piperidine-1-carbonyloxyamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 25167822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).