sodium 1-[[(4S)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-4,4-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C41H50BrN6NaO9S — CID 50913519

About sodium 1-[[(4S)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-4,4-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

sodium 1-[[(4S)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-4,4-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 50913519) has the molecular formula C41H50BrN6NaO9S and a molecular weight of 905.84 g/mol. Its IUPAC name is sodium 1-[[(4S)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-4,4-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: sodium 1-[[(4S)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-4,4-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 50913519
• Molecular Formula: C41H50BrN6NaO9S
• Molecular Weight: 905.84 g/mol
• Exact Mass: 904.24
• IUPAC Name: sodium 1-[[(4S)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-4,4-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=CC1CC1(NC(=O)C1C[C@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)C(CC(C)(C)C)NC(=O)OC1CCCC1)C(=O)[O-].[Na+]
• InChI: InChI=1S/C41H51BrN6O9S.Na/c1-8-22-17-41(22,37(52)53)47-35(50)29-15-24(19-48(29)36(51)27(18-40(4,5)6)45-39(54)57-23-11-9-10-12-23)56-31-16-26(28-20-58-38(44-28)46-34(49)21(2)3)43-33-25(31)13-14-30(55-7)32(33)42;/h8,13-14,16,20-24,27,29H,1,9-12,15,17-19H2,2-7H3,(H,45,54)(H,47,50)(H,52,53)(H,44,46,49);/q;+1/p-1/t22?,24-,27?,29?,41?;/m0./s1
• InChIKey: ZGZQGNORZNNHHX-LXOCCUMHSA-M
• XLogP: 2.36
• TPSA: 201.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.84
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 1-[[(4S)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-4,4-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of sodium 1-[[(4S)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-4,4-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 50913519) is sodium 1-[[(4S)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-4,4-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for sodium 1-[[(4S)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-4,4-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for sodium 1-[[(4S)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-4,4-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=CC1CC1(NC(=O)C1C[C@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)C(CC(C)(C)C)NC(=O)OC1CCCC1)C(=O)[O-].[Na+].

What is the InChIKey of sodium 1-[[(4S)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-4,4-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is ZGZQGNORZNNHHX-LXOCCUMHSA-M. The full InChI is InChI=1S/C41H51BrN6O9S.Na/c1-8-22-17-41(22,37(52)53)47-35(50)29-15-24(19-48(29)36(51)27(18-40(4,5)6)45-39(54)57-23-11-9-10-12-23)56-31-16-26(28-20-58-38(44-28)46-34(49)21(2)3)43-33-25(31)13-14-30(55-7)32(33)42;/h8,13-14,16,20-24,27,29H,1,9-12,15,17-19H2,2-7H3,(H,45,54)(H,47,50)(H,52,53)(H,44,46,49);/q;+1/p-1/t22?,24-,27?,29?,41?;/m0./s1.

What are the key properties of sodium 1-[[(4S)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-4,4-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

sodium 1-[[(4S)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-4,4-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 905.84 g/mol, XLogP of 2.36, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[[(4S)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[2-(cyclopentyloxycarbonylamino)-4,4-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 50913519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).