N-[5-[5-[3-[[(3S)-3-[[(2S,4R)-1-[(2R)-5-amino-3-oxo-2-propan-2-ylhex-4-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]propylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C57H66F4N10O8S — CID 148908056

About N-[5-[5-[3-[[(3S)-3-[[(2S,4R)-1-[(2R)-5-amino-3-oxo-2-propan-2-ylhex-4-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]propylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[5-[3-[[(3S)-3-[[(2S,4R)-1-[(2R)-5-amino-3-oxo-2-propan-2-ylhex-4-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]propylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 148908056) has the molecular formula C57H66F4N10O8S and a molecular weight of 1127.28 g/mol. Its IUPAC name is N-[5-[5-[3-[[(3S)-3-[[(2S,4R)-1-[(2R)-5-amino-3-oxo-2-propan-2-ylhex-4-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]propylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-[3-[[(3S)-3-[[(2S,4R)-1-[(2R)-5-amino-3-oxo-2-propan-2-ylhex-4-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]propylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 148908056
• Molecular Formula: C57H66F4N10O8S
• Molecular Weight: 1127.28 g/mol
• Exact Mass: 1126.47
• IUPAC Name: N-[5-[5-[3-[[(3S)-3-[[(2S,4R)-1-[(2R)-5-amino-3-oxo-2-propan-2-ylhex-4-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]propylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: CC(N)=CC(=O)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CC(=O)NCCCNC(=O)c1ccc(F)c(-c2ccc(N3C[C@@H](C)N(C)[C@@H](C)C3)c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c2)c1)c1ccc(-c2scnc2C)cc1)C(C)C
• InChI: InChI=1S/C57H66F4N10O8S/c1-30(2)51(48(73)19-31(3)62)56(79)71-28-39(72)22-47(71)55(78)67-44(35-9-11-36(12-10-35)52-34(6)66-29-80-52)24-50(75)63-17-8-18-64-53(76)38-13-15-43(58)40(20-38)37-14-16-46(70-26-32(4)69(7)33(5)27-70)45(21-37)68-54(77)41-25-65-49(74)23-42(41)57(59,60)61/h9-16,19-21,23,25,29-30,32-33,39,44,47,51,72H,8,17-18,22,24,26-28,62H2,1-7H3,(H,63,75)(H,64,76)(H,65,74)(H,67,78)(H,68,77)/t32-,33+,39-,44+,47+,51-/m1/s1
• InChIKey: WUQSFFUGSAZMJU-BLKAIYOASA-N
• XLogP: 6.56
• TPSA: 252.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1127.28
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[3-[[(3S)-3-[[(2S,4R)-1-[(2R)-5-amino-3-oxo-2-propan-2-ylhex-4-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]propylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[5-[3-[[(3S)-3-[[(2S,4R)-1-[(2R)-5-amino-3-oxo-2-propan-2-ylhex-4-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]propylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 148908056) is N-[5-[5-[3-[[(3S)-3-[[(2S,4R)-1-[(2R)-5-amino-3-oxo-2-propan-2-ylhex-4-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]propylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[5-[3-[[(3S)-3-[[(2S,4R)-1-[(2R)-5-amino-3-oxo-2-propan-2-ylhex-4-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]propylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[5-[3-[[(3S)-3-[[(2S,4R)-1-[(2R)-5-amino-3-oxo-2-propan-2-ylhex-4-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]propylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC(N)=CC(=O)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CC(=O)NCCCNC(=O)c1ccc(F)c(-c2ccc(N3C[C@@H](C)N(C)[C@@H](C)C3)c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c2)c1)c1ccc(-c2scnc2C)cc1)C(C)C.

What is the InChIKey of N-[5-[5-[3-[[(3S)-3-[[(2S,4R)-1-[(2R)-5-amino-3-oxo-2-propan-2-ylhex-4-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]propylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is WUQSFFUGSAZMJU-BLKAIYOASA-N. The full InChI is InChI=1S/C57H66F4N10O8S/c1-30(2)51(48(73)19-31(3)62)56(79)71-28-39(72)22-47(71)55(78)67-44(35-9-11-36(12-10-35)52-34(6)66-29-80-52)24-50(75)63-17-8-18-64-53(76)38-13-15-43(58)40(20-38)37-14-16-46(70-26-32(4)69(7)33(5)27-70)45(21-37)68-54(77)41-25-65-49(74)23-42(41)57(59,60)61/h9-16,19-21,23,25,29-30,32-33,39,44,47,51,72H,8,17-18,22,24,26-28,62H2,1-7H3,(H,63,75)(H,64,76)(H,65,74)(H,67,78)(H,68,77)/t32-,33+,39-,44+,47+,51-/m1/s1.

What are the key properties of N-[5-[5-[3-[[(3S)-3-[[(2S,4R)-1-[(2R)-5-amino-3-oxo-2-propan-2-ylhex-4-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]propylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-[5-[3-[[(3S)-3-[[(2S,4R)-1-[(2R)-5-amino-3-oxo-2-propan-2-ylhex-4-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]propylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 1127.28 g/mol, XLogP of 6.56, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[3-[[(3S)-3-[[(2S,4R)-1-[(2R)-5-amino-3-oxo-2-propan-2-ylhex-4-enoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]propylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 148908056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).