[(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(pyrazin-2-ylmethyl)phosphinic acid

C43H55N8O8PS — CID 88955048

About [(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(pyrazin-2-ylmethyl)phosphinic acid

[(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(pyrazin-2-ylmethyl)phosphinic acid (PubChem CID 88955048) has the molecular formula C43H55N8O8PS and a molecular weight of 875.00 g/mol. Its IUPAC name is [(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(pyrazin-2-ylmethyl)phosphinic acid.

Molecular Properties

• Compound Name: [(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(pyrazin-2-ylmethyl)phosphinic acid
• PubChem CID: 88955048
• Molecular Formula: C43H55N8O8PS
• Molecular Weight: 875.00 g/mol
• Exact Mass: 874.36
• IUPAC Name: [(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(pyrazin-2-ylmethyl)phosphinic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Cc1cnccn1
• InChI: InChI=1S/C43H55N8O8PS/c1-8-26-20-43(26,60(55,56)23-27-21-44-15-16-45-27)50-38(52)35-18-30(22-51(35)39(53)37(42(4,5)6)49-41(54)59-28-11-9-10-12-28)58-36-19-33(34-24-61-40(48-34)46-25(2)3)47-32-17-29(57-7)13-14-31(32)36/h8,13-17,19,21,24-26,28,30,35,37H,1,9-12,18,20,22-23H2,2-7H3,(H,46,48)(H,49,54)(H,50,52)(H,55,56)/t26-,30-,35+,37?,43+/m1/s1
• InChIKey: MGYXQPJZTLIXLV-MFIFGVEZSA-N
• XLogP: 6.90
• TPSA: 207.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.00
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(pyrazin-2-ylmethyl)phosphinic acid?

The IUPAC name of [(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(pyrazin-2-ylmethyl)phosphinic acid (CID 88955048) is [(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(pyrazin-2-ylmethyl)phosphinic acid.

What is the SMILES notation for [(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(pyrazin-2-ylmethyl)phosphinic acid?

The canonical SMILES for [(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(pyrazin-2-ylmethyl)phosphinic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Cc1cnccn1.

What is the InChIKey of [(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(pyrazin-2-ylmethyl)phosphinic acid?

The InChIKey is MGYXQPJZTLIXLV-MFIFGVEZSA-N. The full InChI is InChI=1S/C43H55N8O8PS/c1-8-26-20-43(26,60(55,56)23-27-21-44-15-16-45-27)50-38(52)35-18-30(22-51(35)39(53)37(42(4,5)6)49-41(54)59-28-11-9-10-12-28)58-36-19-33(34-24-61-40(48-34)46-25(2)3)47-32-17-29(57-7)13-14-31(32)36/h8,13-17,19,21,24-26,28,30,35,37H,1,9-12,18,20,22-23H2,2-7H3,(H,46,48)(H,49,54)(H,50,52)(H,55,56)/t26-,30-,35+,37?,43+/m1/s1.

What are the key properties of [(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(pyrazin-2-ylmethyl)phosphinic acid?

[(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(pyrazin-2-ylmethyl)phosphinic acid has a molecular weight of 875.00 g/mol, XLogP of 6.90, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(pyrazin-2-ylmethyl)phosphinic acid is sourced from PubChem (CID 88955048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).