methyl (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate

C37H35F3N2O4 — CID 68866801

IUPACmethyl (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(C[C@H]1CCCN1C(C)=O)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H35F3N2O4/c1-25(43)41-22-6-9-33(41)24-42(34(36(45)46-2)23-26-10-12-28(13-11-26)27-7-4-3-5-8-27)35(44)31-16-14-29(15-17-31)30-18-20-32(21-19-30)37(38,39)40/h3-5,7-8,10-21,33-34H,6,9,22-24H2,1-2H3/t33-,34+/m1/s1
InChIKeyYIRQQHPLVHXOMH-NOCHOARKSA-N
MW628.69 g/mol
LogP7.28
Rot. Bonds9

About methyl (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate

methyl (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate (PubChem CID 68866801) has the molecular formula C37H35F3N2O4 and a molecular weight of 628.69 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate
PubChem CID68866801
Molecular FormulaC37H35F3N2O4
Molecular Weight628.69 g/mol
Exact Mass628.25
IUPAC Namemethyl (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(C[C@H]1CCCN1C(C)=O)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H35F3N2O4/c1-25(43)41-22-6-9-33(41)24-42(34(36(45)46-2)23-26-10-12-28(13-11-26)27-7-4-3-5-8-27)35(44)31-16-14-29(15-17-31)30-18-20-32(21-19-30)37(38,39)40/h3-5,7-8,10-21,33-34H,6,9,22-24H2,1-2H3/t33-,34+/m1/s1
InChIKeyYIRQQHPLVHXOMH-NOCHOARKSA-N
XLogP7.28
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate (CID 68866801) is methyl (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate is COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(C[C@H]1CCCN1C(C)=O)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate?
The InChIKey is YIRQQHPLVHXOMH-NOCHOARKSA-N. The full InChI is InChI=1S/C37H35F3N2O4/c1-25(43)41-22-6-9-33(41)24-42(34(36(45)46-2)23-26-10-12-28(13-11-26)27-7-4-3-5-8-27)35(44)31-16-14-29(15-17-31)30-18-20-32(21-19-30)37(38,39)40/h3-5,7-8,10-21,33-34H,6,9,22-24H2,1-2H3/t33-,34+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate?
methyl (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 628.69 g/mol, XLogP of 7.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 68866801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).