[(2S)-1-[(2S,4R)-2-carboxy-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-cyclopentylideneoxidanium

C33H42N5O7S+ — CID 58655251

About [(2S)-1-[(2S,4R)-2-carboxy-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-cyclopentylideneoxidanium

[(2S)-1-[(2S,4R)-2-carboxy-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-cyclopentylideneoxidanium (PubChem CID 58655251) has the molecular formula C33H42N5O7S+ and a molecular weight of 652.79 g/mol. Its IUPAC name is [(2S)-1-[(2S,4R)-2-carboxy-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-cyclopentylideneoxidanium.

Molecular Properties

• Compound Name: [(2S)-1-[(2S,4R)-2-carboxy-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-cyclopentylideneoxidanium
• PubChem CID: 58655251
• Molecular Formula: C33H42N5O7S+
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.28
• IUPAC Name: [(2S)-1-[(2S,4R)-2-carboxy-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-cyclopentylideneoxidanium
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)[O+]=C4CCCC4)C(C)(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C33H41N5O7S/c1-18(2)34-31-36-25(17-46-31)24-15-27(22-12-11-20(43-6)13-23(22)35-24)44-21-14-26(30(40)41)38(16-21)29(39)28(33(3,4)5)37-32(42)45-19-9-7-8-10-19/h11-13,15,17-18,21,26,28H,7-10,14,16H2,1-6H3,(H2-,34,36,37,40,41,42)/p+1/t21-,26+,28-/m1/s1
• InChIKey: XWLQWCFYALYXST-UADAULAISA-O
• XLogP: 5.42
• TPSA: 154.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,4R)-2-carboxy-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-cyclopentylideneoxidanium?

The IUPAC name of [(2S)-1-[(2S,4R)-2-carboxy-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-cyclopentylideneoxidanium (CID 58655251) is [(2S)-1-[(2S,4R)-2-carboxy-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-cyclopentylideneoxidanium.

What is the SMILES notation for [(2S)-1-[(2S,4R)-2-carboxy-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-cyclopentylideneoxidanium?

The canonical SMILES for [(2S)-1-[(2S,4R)-2-carboxy-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-cyclopentylideneoxidanium is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)[O+]=C4CCCC4)C(C)(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of [(2S)-1-[(2S,4R)-2-carboxy-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-cyclopentylideneoxidanium?

The InChIKey is XWLQWCFYALYXST-UADAULAISA-O. The full InChI is InChI=1S/C33H41N5O7S/c1-18(2)34-31-36-25(17-46-31)24-15-27(22-12-11-20(43-6)13-23(22)35-24)44-21-14-26(30(40)41)38(16-21)29(39)28(33(3,4)5)37-32(42)45-19-9-7-8-10-19/h11-13,15,17-18,21,26,28H,7-10,14,16H2,1-6H3,(H2-,34,36,37,40,41,42)/p+1/t21-,26+,28-/m1/s1.

What are the key properties of [(2S)-1-[(2S,4R)-2-carboxy-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-cyclopentylideneoxidanium?

[(2S)-1-[(2S,4R)-2-carboxy-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-cyclopentylideneoxidanium has a molecular weight of 652.79 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S,4R)-2-carboxy-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-cyclopentylideneoxidanium is sourced from PubChem (CID 58655251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).