[(1S,2S)-1-[[(2S)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(1H-pyrazol-5-ylmethyl)phosphinic acid

C26H40N5O6P — CID 89210330

About [(1S,2S)-1-[[(2S)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(1H-pyrazol-5-ylmethyl)phosphinic acid

[(1S,2S)-1-[[(2S)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(1H-pyrazol-5-ylmethyl)phosphinic acid (PubChem CID 89210330) has the molecular formula C26H40N5O6P and a molecular weight of 549.61 g/mol. Its IUPAC name is [(1S,2S)-1-[[(2S)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(1H-pyrazol-5-ylmethyl)phosphinic acid.

Molecular Properties

• Compound Name: [(1S,2S)-1-[[(2S)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(1H-pyrazol-5-ylmethyl)phosphinic acid
• PubChem CID: 89210330
• Molecular Formula: C26H40N5O6P
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.27
• IUPAC Name: [(1S,2S)-1-[[(2S)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(1H-pyrazol-5-ylmethyl)phosphinic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Cc1ccn[nH]1
• InChI: InChI=1S/C26H40N5O6P/c1-5-17-15-26(17,38(35,36)16-18-12-13-27-30-18)29-22(32)20-11-8-14-31(20)23(33)21(25(2,3)4)28-24(34)37-19-9-6-7-10-19/h5,12-13,17,19-21H,1,6-11,14-16H2,2-4H3,(H,27,30)(H,28,34)(H,29,32)(H,35,36)/t17-,20+,21?,26+/m1/s1
• InChIKey: GKVMDWCQSWVUDK-ZJCRRVLESA-N
• XLogP: 3.27
• TPSA: 153.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[[(2S)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(1H-pyrazol-5-ylmethyl)phosphinic acid?

The IUPAC name of [(1S,2S)-1-[[(2S)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(1H-pyrazol-5-ylmethyl)phosphinic acid (CID 89210330) is [(1S,2S)-1-[[(2S)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(1H-pyrazol-5-ylmethyl)phosphinic acid.

What is the SMILES notation for [(1S,2S)-1-[[(2S)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(1H-pyrazol-5-ylmethyl)phosphinic acid?

The canonical SMILES for [(1S,2S)-1-[[(2S)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(1H-pyrazol-5-ylmethyl)phosphinic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Cc1ccn[nH]1.

What is the InChIKey of [(1S,2S)-1-[[(2S)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(1H-pyrazol-5-ylmethyl)phosphinic acid?

The InChIKey is GKVMDWCQSWVUDK-ZJCRRVLESA-N. The full InChI is InChI=1S/C26H40N5O6P/c1-5-17-15-26(17,38(35,36)16-18-12-13-27-30-18)29-22(32)20-11-8-14-31(20)23(33)21(25(2,3)4)28-24(34)37-19-9-6-7-10-19/h5,12-13,17,19-21H,1,6-11,14-16H2,2-4H3,(H,27,30)(H,28,34)(H,29,32)(H,35,36)/t17-,20+,21?,26+/m1/s1.

What are the key properties of [(1S,2S)-1-[[(2S)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(1H-pyrazol-5-ylmethyl)phosphinic acid?

[(1S,2S)-1-[[(2S)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(1H-pyrazol-5-ylmethyl)phosphinic acid has a molecular weight of 549.61 g/mol, XLogP of 3.27, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-[[(2S)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(1H-pyrazol-5-ylmethyl)phosphinic acid is sourced from PubChem (CID 89210330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).