(4S)-1-[2-[[2-[[2-[[2-[[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C45H45F3N10O9S2 — CID 122433546

About (4S)-1-[2-[[2-[[2-[[2-[[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(4S)-1-[2-[[2-[[2-[[2-[[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122433546) has the molecular formula C45H45F3N10O9S2 and a molecular weight of 991.04 g/mol. Its IUPAC name is (4S)-1-[2-[[2-[[2-[[2-[[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-1-[2-[[2-[[2-[[2-[[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 122433546
• Molecular Formula: C45H45F3N10O9S2
• Molecular Weight: 991.04 g/mol
• Exact Mass: 990.28
• IUPAC Name: (4S)-1-[2-[[2-[[2-[[2-[[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2C[C@H](O)CN2C(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)COc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)cc1
• InChI: InChI=1S/C45H45F3N10O9S2/c1-25-40(69-24-55-25)27-6-4-26(5-7-27)17-54-41(65)34-15-31(59)22-56(34)39(64)21-53-37(62)19-51-35(60)18-50-36(61)20-52-38(63)23-67-32-12-10-29(11-13-32)58-43(68)57(42(66)44(58,2)3)30-9-8-28(16-49)33(14-30)45(46,47)48/h4-14,24,31,34,59H,15,17-23H2,1-3H3,(H,50,61)(H,51,60)(H,52,63)(H,53,62)(H,54,65)/t31-,34?/m0/s1
• InChIKey: QGHRBEBWQOMSDO-PTYUOYDSSA-N
• XLogP: 2.05
• TPSA: 255.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.04
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-[[2-[[2-[[2-[[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4S)-1-[2-[[2-[[2-[[2-[[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122433546) is (4S)-1-[2-[[2-[[2-[[2-[[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4S)-1-[2-[[2-[[2-[[2-[[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4S)-1-[2-[[2-[[2-[[2-[[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2C[C@H](O)CN2C(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)COc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)cc1.

What is the InChIKey of (4S)-1-[2-[[2-[[2-[[2-[[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is QGHRBEBWQOMSDO-PTYUOYDSSA-N. The full InChI is InChI=1S/C45H45F3N10O9S2/c1-25-40(69-24-55-25)27-6-4-26(5-7-27)17-54-41(65)34-15-31(59)22-56(34)39(64)21-53-37(62)19-51-35(60)18-50-36(61)20-52-38(63)23-67-32-12-10-29(11-13-32)58-43(68)57(42(66)44(58,2)3)30-9-8-28(16-49)33(14-30)45(46,47)48/h4-14,24,31,34,59H,15,17-23H2,1-3H3,(H,50,61)(H,51,60)(H,52,63)(H,53,62)(H,54,65)/t31-,34?/m0/s1.

What are the key properties of (4S)-1-[2-[[2-[[2-[[2-[[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(4S)-1-[2-[[2-[[2-[[2-[[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 991.04 g/mol, XLogP of 2.05, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[2-[[2-[[2-[[2-[[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122433546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).