(2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-amino-1-(2-fluorophenyl)pyrimidin-1-ium-5-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C45H53FN9O4S+ — CID 176738740

About (2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-amino-1-(2-fluorophenyl)pyrimidin-1-ium-5-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-amino-1-(2-fluorophenyl)pyrimidin-1-ium-5-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176738740) has the molecular formula C45H53FN9O4S+ and a molecular weight of 835.04 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-amino-1-(2-fluorophenyl)pyrimidin-1-ium-5-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-amino-1-(2-fluorophenyl)pyrimidin-1-ium-5-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 176738740
• Molecular Formula: C45H53FN9O4S+
• Molecular Weight: 835.04 g/mol
• Exact Mass: 834.39
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-amino-1-(2-fluorophenyl)pyrimidin-1-ium-5-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCN(c3ccc(-c4c[n+](-c5ccccc5F)cnc4N)cc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C45H52FN9O4S/c1-28(30-10-12-32(13-11-30)40-29(2)49-27-60-40)50-43(58)38-22-34(56)23-55(38)44(59)41(45(3,4)5)51-39(57)25-52-18-20-53(21-19-52)33-16-14-31(15-17-33)35-24-54(26-48-42(35)47)37-9-7-6-8-36(37)46/h6-17,24,26-28,34,38,41,47,56H,18-23,25H2,1-5H3,(H2,50,51,57,58)/p+1/t28-,34+,38-,41+/m0/s1
• InChIKey: OSOOFBNHPNPBGD-WGYFETEISA-O
• XLogP: 4.67
• TPSA: 160.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	835.04
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-amino-1-(2-fluorophenyl)pyrimidin-1-ium-5-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-amino-1-(2-fluorophenyl)pyrimidin-1-ium-5-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176738740) is (2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-amino-1-(2-fluorophenyl)pyrimidin-1-ium-5-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-amino-1-(2-fluorophenyl)pyrimidin-1-ium-5-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-amino-1-(2-fluorophenyl)pyrimidin-1-ium-5-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCN(c3ccc(-c4c[n+](-c5ccccc5F)cnc4N)cc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-amino-1-(2-fluorophenyl)pyrimidin-1-ium-5-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is OSOOFBNHPNPBGD-WGYFETEISA-O. The full InChI is InChI=1S/C45H52FN9O4S/c1-28(30-10-12-32(13-11-30)40-29(2)49-27-60-40)50-43(58)38-22-34(56)23-55(38)44(59)41(45(3,4)5)51-39(57)25-52-18-20-53(21-19-52)33-16-14-31(15-17-33)35-24-54(26-48-42(35)47)37-9-7-6-8-36(37)46/h6-17,24,26-28,34,38,41,47,56H,18-23,25H2,1-5H3,(H2,50,51,57,58)/p+1/t28-,34+,38-,41+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-amino-1-(2-fluorophenyl)pyrimidin-1-ium-5-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-amino-1-(2-fluorophenyl)pyrimidin-1-ium-5-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 835.04 g/mol, XLogP of 4.67, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-amino-1-(2-fluorophenyl)pyrimidin-1-ium-5-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176738740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).