[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[7-methoxy-5-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-5,6-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid

C40H57N6O8PS — CID 163418111

About [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[7-methoxy-5-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-5,6-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid

[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[7-methoxy-5-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-5,6-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid (PubChem CID 163418111) has the molecular formula C40H57N6O8PS and a molecular weight of 812.97 g/mol. Its IUPAC name is [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[7-methoxy-5-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-5,6-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid.

Molecular Properties

• Compound Name: [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[7-methoxy-5-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-5,6-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid
• PubChem CID: 163418111
• Molecular Formula: C40H57N6O8PS
• Molecular Weight: 812.97 g/mol
• Exact Mass: 812.37
• IUPAC Name: [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[7-methoxy-5-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-5,6-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c2C(C)CC(OC)=C3)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(C)(=O)O
• InChI: InChI=1S/C40H57N6O8PS/c1-10-24-19-40(24,55(9,50)51)45-35(47)31-17-27(20-46(31)36(48)34(39(5,6)7)44-38(49)54-25-13-11-12-14-25)53-32-18-28(30-21-56-37(43-30)41-22(2)3)42-29-16-26(52-8)15-23(4)33(29)32/h10,16,18,21-25,27,31,34H,1,11-15,17,19-20H2,2-9H3,(H,41,43)(H,44,49)(H,45,47)(H,50,51)/t23?,24-,27-,31+,34-,40+/m1/s1
• InChIKey: AGDOZXPWYXGTBH-UJSUQXJFSA-N
• XLogP: 6.87
• TPSA: 181.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.97
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[7-methoxy-5-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-5,6-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid?

The IUPAC name of [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[7-methoxy-5-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-5,6-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid (CID 163418111) is [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[7-methoxy-5-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-5,6-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid.

What is the SMILES notation for [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[7-methoxy-5-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-5,6-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid?

The canonical SMILES for [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[7-methoxy-5-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-5,6-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c2C(C)CC(OC)=C3)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(C)(=O)O.

What is the InChIKey of [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[7-methoxy-5-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-5,6-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid?

The InChIKey is AGDOZXPWYXGTBH-UJSUQXJFSA-N. The full InChI is InChI=1S/C40H57N6O8PS/c1-10-24-19-40(24,55(9,50)51)45-35(47)31-17-27(20-46(31)36(48)34(39(5,6)7)44-38(49)54-25-13-11-12-14-25)53-32-18-28(30-21-56-37(43-30)41-22(2)3)42-29-16-26(52-8)15-23(4)33(29)32/h10,16,18,21-25,27,31,34H,1,11-15,17,19-20H2,2-9H3,(H,41,43)(H,44,49)(H,45,47)(H,50,51)/t23?,24-,27-,31+,34-,40+/m1/s1.

What are the key properties of [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[7-methoxy-5-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-5,6-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid?

[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[7-methoxy-5-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-5,6-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid has a molecular weight of 812.97 g/mol, XLogP of 6.87, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[7-methoxy-5-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-5,6-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid is sourced from PubChem (CID 163418111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).