[(3S)-3-[[(2R)-4-methyl-2-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]pentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-methyl-6-(trifluoromethyl)benzoate

C29H37F3N2O7 — CID 164985658

About [(3S)-3-[[(2R)-4-methyl-2-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]pentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-methyl-6-(trifluoromethyl)benzoate

[(3S)-3-[[(2R)-4-methyl-2-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]pentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-methyl-6-(trifluoromethyl)benzoate (PubChem CID 164985658) has the molecular formula C29H37F3N2O7 and a molecular weight of 582.62 g/mol. Its IUPAC name is [(3S)-3-[[(2R)-4-methyl-2-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]pentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-methyl-6-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [(3S)-3-[[(2R)-4-methyl-2-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]pentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-methyl-6-(trifluoromethyl)benzoate
• PubChem CID: 164985658
• Molecular Formula: C29H37F3N2O7
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.26
• IUPAC Name: [(3S)-3-[[(2R)-4-methyl-2-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]pentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-methyl-6-(trifluoromethyl)benzoate
• SMILES: Cc1cccc(C(F)(F)F)c1C(=O)OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@H]1CCCO1)CC(C)C
• InChI: InChI=1S/C29H37F3N2O7/c1-16(2)12-19(14-22(35)24-8-5-11-40-24)27(38)34-21(13-18-9-10-33-26(18)37)23(36)15-41-28(39)25-17(3)6-4-7-20(25)29(30,31)32/h4,6-7,16,18-19,21,24H,5,8-15H2,1-3H3,(H,33,37)(H,34,38)/t18-,19+,21-,24+/m0/s1
• InChIKey: GCWSQNRWDVOBGG-FPRSRYDQSA-N
• XLogP: 3.55
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2R)-4-methyl-2-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]pentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-methyl-6-(trifluoromethyl)benzoate?

The IUPAC name of [(3S)-3-[[(2R)-4-methyl-2-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]pentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-methyl-6-(trifluoromethyl)benzoate (CID 164985658) is [(3S)-3-[[(2R)-4-methyl-2-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]pentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-methyl-6-(trifluoromethyl)benzoate.

What is the SMILES notation for [(3S)-3-[[(2R)-4-methyl-2-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]pentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-methyl-6-(trifluoromethyl)benzoate?

The canonical SMILES for [(3S)-3-[[(2R)-4-methyl-2-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]pentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-methyl-6-(trifluoromethyl)benzoate is Cc1cccc(C(F)(F)F)c1C(=O)OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@H]1CCCO1)CC(C)C.

What is the InChIKey of [(3S)-3-[[(2R)-4-methyl-2-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]pentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-methyl-6-(trifluoromethyl)benzoate?

The InChIKey is GCWSQNRWDVOBGG-FPRSRYDQSA-N. The full InChI is InChI=1S/C29H37F3N2O7/c1-16(2)12-19(14-22(35)24-8-5-11-40-24)27(38)34-21(13-18-9-10-33-26(18)37)23(36)15-41-28(39)25-17(3)6-4-7-20(25)29(30,31)32/h4,6-7,16,18-19,21,24H,5,8-15H2,1-3H3,(H,33,37)(H,34,38)/t18-,19+,21-,24+/m0/s1.

What are the key properties of [(3S)-3-[[(2R)-4-methyl-2-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]pentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-methyl-6-(trifluoromethyl)benzoate?

[(3S)-3-[[(2R)-4-methyl-2-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]pentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-methyl-6-(trifluoromethyl)benzoate has a molecular weight of 582.62 g/mol, XLogP of 3.55, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2R)-4-methyl-2-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]pentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-methyl-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 164985658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).