sodium 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidin-4-ide-2-carboxamide

C27H34FN4NaO3S — CID 155613030

About sodium 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidin-4-ide-2-carboxamide

sodium 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidin-4-ide-2-carboxamide (PubChem CID 155613030) has the molecular formula C27H34FN4NaO3S and a molecular weight of 536.65 g/mol. Its IUPAC name is sodium 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidin-4-ide-2-carboxamide.

Molecular Properties

• Compound Name: sodium 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidin-4-ide-2-carboxamide
• PubChem CID: 155613030
• Molecular Formula: C27H34FN4NaO3S
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.22
• IUPAC Name: sodium 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidin-4-ide-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2C[CH-]CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1.[Na+]
• InChI: InChI=1S/C27H34FN4O3S.Na/c1-16(18-8-10-19(11-9-18)21-17(2)29-15-36-21)30-23(33)20-7-6-14-32(20)24(34)22(26(3,4)5)31-25(35)27(28)12-13-27;/h6,8-11,15-16,20,22H,7,12-14H2,1-5H3,(H,30,33)(H,31,35);/q-1;+1/t16?,20?,22-;/m1./s1
• InChIKey: FDYBEDYTEODGEZ-ZTPNQDGTSA-N
• XLogP: 1.14
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidin-4-ide-2-carboxamide?

The IUPAC name of sodium 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidin-4-ide-2-carboxamide (CID 155613030) is sodium 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidin-4-ide-2-carboxamide.

What is the SMILES notation for sodium 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidin-4-ide-2-carboxamide?

The canonical SMILES for sodium 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidin-4-ide-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2C[CH-]CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1.[Na+].

What is the InChIKey of sodium 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidin-4-ide-2-carboxamide?

The InChIKey is FDYBEDYTEODGEZ-ZTPNQDGTSA-N. The full InChI is InChI=1S/C27H34FN4O3S.Na/c1-16(18-8-10-19(11-9-18)21-17(2)29-15-36-21)30-23(33)20-7-6-14-32(20)24(34)22(26(3,4)5)31-25(35)27(28)12-13-27;/h6,8-11,15-16,20,22H,7,12-14H2,1-5H3,(H,30,33)(H,31,35);/q-1;+1/t16?,20?,22-;/m1./s1.

What are the key properties of sodium 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidin-4-ide-2-carboxamide?

sodium 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidin-4-ide-2-carboxamide has a molecular weight of 536.65 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidin-4-ide-2-carboxamide is sourced from PubChem (CID 155613030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).