methyl (2S)-2-[[(2S)-4-methyl-2-[(2,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate

C24H32F3N3O6 — CID 175458247

IUPACmethyl (2S)-2-[[(2S)-4-methyl-2-[(2,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
SMILESCOC(=O)[C@H](CC1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)C(F)C(O)(c1ccccc1)C(F)F
InChIInChI=1S/C24H32F3N3O6/c1-13(2)11-16(20(32)30-17(22(34)36-3)12-14-9-10-28-19(14)31)29-21(33)18(25)24(35,23(26)27)15-7-5-4-6-8-15/h4-8,13-14,16-18,23,35H,9-12H2,1-3H3,(H,28,31)(H,29,33)(H,30,32)/t14?,16-,17-,18?,24?/m0/s1
InChIKeyOMMAZFLWPYFYOB-XZNPFLCASA-N
MW515.53 g/mol
LogP1.19
Rot. Bonds12

About methyl (2S)-2-[[(2S)-4-methyl-2-[(2,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate

methyl (2S)-2-[[(2S)-4-methyl-2-[(2,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate (PubChem CID 175458247) has the molecular formula C24H32F3N3O6 and a molecular weight of 515.53 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-4-methyl-2-[(2,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-4-methyl-2-[(2,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
PubChem CID175458247
Molecular FormulaC24H32F3N3O6
Molecular Weight515.53 g/mol
Exact Mass515.22
IUPAC Namemethyl (2S)-2-[[(2S)-4-methyl-2-[(2,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
SMILESCOC(=O)[C@H](CC1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)C(F)C(O)(c1ccccc1)C(F)F
InChIInChI=1S/C24H32F3N3O6/c1-13(2)11-16(20(32)30-17(22(34)36-3)12-14-9-10-28-19(14)31)29-21(33)18(25)24(35,23(26)27)15-7-5-4-6-8-15/h4-8,13-14,16-18,23,35H,9-12H2,1-3H3,(H,28,31)(H,29,33)(H,30,32)/t14?,16-,17-,18?,24?/m0/s1
InChIKeyOMMAZFLWPYFYOB-XZNPFLCASA-N
XLogP1.19
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2S)-4-methyl-2-[(2,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-4-methyl-2-[(2,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-4-methyl-2-[(2,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate (CID 175458247) is methyl (2S)-2-[[(2S)-4-methyl-2-[(2,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-4-methyl-2-[(2,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-4-methyl-2-[(2,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate is COC(=O)[C@H](CC1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)C(F)C(O)(c1ccccc1)C(F)F.
What is the InChIKey of methyl (2S)-2-[[(2S)-4-methyl-2-[(2,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate?
The InChIKey is OMMAZFLWPYFYOB-XZNPFLCASA-N. The full InChI is InChI=1S/C24H32F3N3O6/c1-13(2)11-16(20(32)30-17(22(34)36-3)12-14-9-10-28-19(14)31)29-21(33)18(25)24(35,23(26)27)15-7-5-4-6-8-15/h4-8,13-14,16-18,23,35H,9-12H2,1-3H3,(H,28,31)(H,29,33)(H,30,32)/t14?,16-,17-,18?,24?/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-4-methyl-2-[(2,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate?
methyl (2S)-2-[[(2S)-4-methyl-2-[(2,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate has a molecular weight of 515.53 g/mol, XLogP of 1.19, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-4-methyl-2-[(2,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate is sourced from PubChem (CID 175458247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).