lithium;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;hydroxide

C85H111LiN12O16S2 — CID 158867649

About lithium;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;hydroxide

lithium;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;hydroxide (PubChem CID 158867649) has the molecular formula C85H111LiN12O16S2 and a molecular weight of 1627.97 g/mol. Its IUPAC name is lithium;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;hydroxide
• PubChem CID: 158867649
• Molecular Formula: C85H111LiN12O16S2
• Molecular Weight: 1627.97 g/mol
• Exact Mass: 1626.78
• IUPAC Name: lithium;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;hydroxide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)CC(C)(C)C)n3)nc3cc(C)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)CC(C)(C)C)n3)nc3cc(C)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(C)=O.[Li+].[OH-]
• InChI: InChI=1S/C43H56N6O7S.C42H54N6O8S.Li.H2O/c1-10-26-20-43(26,25(3)50)48-37(52)33-18-28(22-49(33)38(53)36(42(7,8)9)47-40(54)56-27-13-11-12-14-27)55-34-19-31(44-30-17-24(2)15-16-29(30)34)32-23-57-39(45-32)46-35(51)21-41(4,5)6;1-9-24-19-42(24,37(52)53)47-35(50)31-17-26(21-48(31)36(51)34(41(6,7)8)46-39(54)56-25-12-10-11-13-25)55-32-18-29(43-28-16-23(2)14-15-27(28)32)30-22-57-38(44-30)45-33(49)20-40(3,4)5;;/h10,15-17,19,23,26-28,33,36H,1,11-14,18,20-22H2,2-9H3,(H,47,54)(H,48,52)(H,45,46,51);9,14-16,18,22,24-26,31,34H,1,10-13,17,19-21H2,2-8H3,(H,46,54)(H,47,50)(H,52,53)(H,44,45,49);;1H2/q;;+1;/p-1/t26-,28-,33+,36-,43+;24-,26-,31+,34-,42-;;/m11../s1
• InChIKey: JBLDNTFHCLOVQD-NPWHQQFPSA-M
• XLogP: 10.57
• TPSA: 388.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1627.97
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;hydroxide?

The IUPAC name of lithium;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;hydroxide (CID 158867649) is lithium;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;hydroxide.

What is the SMILES notation for lithium;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;hydroxide?

The canonical SMILES for lithium;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;hydroxide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)CC(C)(C)C)n3)nc3cc(C)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)CC(C)(C)C)n3)nc3cc(C)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(C)=O.[Li+].[OH-].

What is the InChIKey of lithium;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;hydroxide?

The InChIKey is JBLDNTFHCLOVQD-NPWHQQFPSA-M. The full InChI is InChI=1S/C43H56N6O7S.C42H54N6O8S.Li.H2O/c1-10-26-20-43(26,25(3)50)48-37(52)33-18-28(22-49(33)38(53)36(42(7,8)9)47-40(54)56-27-13-11-12-14-27)55-34-19-31(44-30-17-24(2)15-16-29(30)34)32-23-57-39(45-32)46-35(51)21-41(4,5)6;1-9-24-19-42(24,37(52)53)47-35(50)31-17-26(21-48(31)36(51)34(41(6,7)8)46-39(54)56-25-12-10-11-13-25)55-32-18-29(43-28-16-23(2)14-15-27(28)32)30-22-57-38(44-30)45-33(49)20-40(3,4)5;;/h10,15-17,19,23,26-28,33,36H,1,11-14,18,20-22H2,2-9H3,(H,47,54)(H,48,52)(H,45,46,51);9,14-16,18,22,24-26,31,34H,1,10-13,17,19-21H2,2-8H3,(H,46,54)(H,47,50)(H,52,53)(H,44,45,49);;1H2/q;;+1;/p-1/t26-,28-,33+,36-,43+;24-,26-,31+,34-,42-;;/m11../s1.

What are the key properties of lithium;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;hydroxide?

lithium;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;hydroxide has a molecular weight of 1627.97 g/mol, XLogP of 10.57, 24 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;hydroxide is sourced from PubChem (CID 158867649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).