(2S,4R)-1-[(2S,7R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3,6-trimethyl-7-(3-methyl-1,2-oxazol-5-yl)-8-oxo-8-[(2S)-2-[[(1S)-1-[4-(2,3,5-trifluorophenyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]octanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C55H63F4N7O7S — CID 166535702

About (2S,4R)-1-[(2S,7R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3,6-trimethyl-7-(3-methyl-1,2-oxazol-5-yl)-8-oxo-8-[(2S)-2-[[(1S)-1-[4-(2,3,5-trifluorophenyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]octanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S,7R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3,6-trimethyl-7-(3-methyl-1,2-oxazol-5-yl)-8-oxo-8-[(2S)-2-[[(1S)-1-[4-(2,3,5-trifluorophenyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]octanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166535702) has the molecular formula C55H63F4N7O7S and a molecular weight of 1042.21 g/mol. Its IUPAC name is (2S,4R)-1-[(2S,7R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3,6-trimethyl-7-(3-methyl-1,2-oxazol-5-yl)-8-oxo-8-[(2S)-2-[[(1S)-1-[4-(2,3,5-trifluorophenyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]octanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S,7R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3,6-trimethyl-7-(3-methyl-1,2-oxazol-5-yl)-8-oxo-8-[(2S)-2-[[(1S)-1-[4-(2,3,5-trifluorophenyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]octanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166535702
• Molecular Formula: C55H63F4N7O7S
• Molecular Weight: 1042.21 g/mol
• Exact Mass: 1041.44
• IUPAC Name: (2S,4R)-1-[(2S,7R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3,6-trimethyl-7-(3-methyl-1,2-oxazol-5-yl)-8-oxo-8-[(2S)-2-[[(1S)-1-[4-(2,3,5-trifluorophenyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]octanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc([C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cc(F)cc(F)c3F)cc2)C(C)CCC(C)(C)[C@H](NC(=O)C2(F)CC2)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2C)on1
• InChI: InChI=1S/C55H63F4N7O7S/c1-29(45(44-22-31(3)64-73-44)51(70)65-20-8-9-42(65)50(69)62-32(4)34-10-12-35(13-11-34)40-23-38(56)24-41(57)46(40)58)16-17-54(6,7)48(63-53(72)55(59)18-19-55)52(71)66-27-39(67)25-43(66)49(68)60-26-37-15-14-36(21-30(37)2)47-33(5)61-28-74-47/h10-15,21-24,28-29,32,39,42-43,45,48,67H,8-9,16-20,25-27H2,1-7H3,(H,60,68)(H,62,69)(H,63,72)/t29?,32-,39+,42-,43-,45+,48+/m0/s1
• InChIKey: HXHBQBYTCJDWNS-JHHTTYBXSA-N
• XLogP: 8.47
• TPSA: 187.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.21
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S,7R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3,6-trimethyl-7-(3-methyl-1,2-oxazol-5-yl)-8-oxo-8-[(2S)-2-[[(1S)-1-[4-(2,3,5-trifluorophenyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]octanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S,7R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3,6-trimethyl-7-(3-methyl-1,2-oxazol-5-yl)-8-oxo-8-[(2S)-2-[[(1S)-1-[4-(2,3,5-trifluorophenyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]octanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166535702) is (2S,4R)-1-[(2S,7R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3,6-trimethyl-7-(3-methyl-1,2-oxazol-5-yl)-8-oxo-8-[(2S)-2-[[(1S)-1-[4-(2,3,5-trifluorophenyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]octanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S,7R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3,6-trimethyl-7-(3-methyl-1,2-oxazol-5-yl)-8-oxo-8-[(2S)-2-[[(1S)-1-[4-(2,3,5-trifluorophenyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]octanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S,7R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3,6-trimethyl-7-(3-methyl-1,2-oxazol-5-yl)-8-oxo-8-[(2S)-2-[[(1S)-1-[4-(2,3,5-trifluorophenyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]octanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1cc([C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cc(F)cc(F)c3F)cc2)C(C)CCC(C)(C)[C@H](NC(=O)C2(F)CC2)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2C)on1.

What is the InChIKey of (2S,4R)-1-[(2S,7R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3,6-trimethyl-7-(3-methyl-1,2-oxazol-5-yl)-8-oxo-8-[(2S)-2-[[(1S)-1-[4-(2,3,5-trifluorophenyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]octanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is HXHBQBYTCJDWNS-JHHTTYBXSA-N. The full InChI is InChI=1S/C55H63F4N7O7S/c1-29(45(44-22-31(3)64-73-44)51(70)65-20-8-9-42(65)50(69)62-32(4)34-10-12-35(13-11-34)40-23-38(56)24-41(57)46(40)58)16-17-54(6,7)48(63-53(72)55(59)18-19-55)52(71)66-27-39(67)25-43(66)49(68)60-26-37-15-14-36(21-30(37)2)47-33(5)61-28-74-47/h10-15,21-24,28-29,32,39,42-43,45,48,67H,8-9,16-20,25-27H2,1-7H3,(H,60,68)(H,62,69)(H,63,72)/t29?,32-,39+,42-,43-,45+,48+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S,7R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3,6-trimethyl-7-(3-methyl-1,2-oxazol-5-yl)-8-oxo-8-[(2S)-2-[[(1S)-1-[4-(2,3,5-trifluorophenyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]octanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S,7R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3,6-trimethyl-7-(3-methyl-1,2-oxazol-5-yl)-8-oxo-8-[(2S)-2-[[(1S)-1-[4-(2,3,5-trifluorophenyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]octanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1042.21 g/mol, XLogP of 8.47, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S,7R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3,6-trimethyl-7-(3-methyl-1,2-oxazol-5-yl)-8-oxo-8-[(2S)-2-[[(1S)-1-[4-(2,3,5-trifluorophenyl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]octanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166535702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).