2-[3-(4-chlorophenyl)propyl-[(2R,3S,4R)-4-(4-fluorophenyl)-3-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetic acid

C30H30ClFN2O6 — CID 155988009

IUPAC2-[3-(4-chlorophenyl)propyl-[(2R,3S,4R)-4-(4-fluorophenyl)-3-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CN(CCCc1ccc(Cl)cc1)C(=O)[C@H]1[C@@H](O)[C@H](c2ccc(F)cc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C30H30ClFN2O6/c31-23-12-8-20(9-13-23)7-4-16-33(18-26(35)36)29(38)27-28(37)25(22-10-14-24(32)15-11-22)17-34(27)30(39)40-19-21-5-2-1-3-6-21/h1-3,5-6,8-15,25,27-28,37H,4,7,16-19H2,(H,35,36)/t25-,27+,28-/m0/s1
InChIKeyDALOCEVNPPEJJL-ITHJLQSDSA-N
MW569.03 g/mol
LogP4.49
Rot. Bonds10

About 2-[3-(4-chlorophenyl)propyl-[(2R,3S,4R)-4-(4-fluorophenyl)-3-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetic acid

2-[3-(4-chlorophenyl)propyl-[(2R,3S,4R)-4-(4-fluorophenyl)-3-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 155988009) has the molecular formula C30H30ClFN2O6 and a molecular weight of 569.03 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)propyl-[(2R,3S,4R)-4-(4-fluorophenyl)-3-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)propyl-[(2R,3S,4R)-4-(4-fluorophenyl)-3-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID155988009
Molecular FormulaC30H30ClFN2O6
Molecular Weight569.03 g/mol
Exact Mass568.18
IUPAC Name2-[3-(4-chlorophenyl)propyl-[(2R,3S,4R)-4-(4-fluorophenyl)-3-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CN(CCCc1ccc(Cl)cc1)C(=O)[C@H]1[C@@H](O)[C@H](c2ccc(F)cc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C30H30ClFN2O6/c31-23-12-8-20(9-13-23)7-4-16-33(18-26(35)36)29(38)27-28(37)25(22-10-14-24(32)15-11-22)17-34(27)30(39)40-19-21-5-2-1-3-6-21/h1-3,5-6,8-15,25,27-28,37H,4,7,16-19H2,(H,35,36)/t25-,27+,28-/m0/s1
InChIKeyDALOCEVNPPEJJL-ITHJLQSDSA-N
XLogP4.49
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.03
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)propyl-[(2R,3S,4R)-4-(4-fluorophenyl)-3-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)propyl-[(2R,3S,4R)-4-(4-fluorophenyl)-3-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetic acid (CID 155988009) is 2-[3-(4-chlorophenyl)propyl-[(2R,3S,4R)-4-(4-fluorophenyl)-3-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)propyl-[(2R,3S,4R)-4-(4-fluorophenyl)-3-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)propyl-[(2R,3S,4R)-4-(4-fluorophenyl)-3-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetic acid is O=C(O)CN(CCCc1ccc(Cl)cc1)C(=O)[C@H]1[C@@H](O)[C@H](c2ccc(F)cc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)propyl-[(2R,3S,4R)-4-(4-fluorophenyl)-3-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is DALOCEVNPPEJJL-ITHJLQSDSA-N. The full InChI is InChI=1S/C30H30ClFN2O6/c31-23-12-8-20(9-13-23)7-4-16-33(18-26(35)36)29(38)27-28(37)25(22-10-14-24(32)15-11-22)17-34(27)30(39)40-19-21-5-2-1-3-6-21/h1-3,5-6,8-15,25,27-28,37H,4,7,16-19H2,(H,35,36)/t25-,27+,28-/m0/s1.
What are the key properties of 2-[3-(4-chlorophenyl)propyl-[(2R,3S,4R)-4-(4-fluorophenyl)-3-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetic acid?
2-[3-(4-chlorophenyl)propyl-[(2R,3S,4R)-4-(4-fluorophenyl)-3-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 569.03 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)propyl-[(2R,3S,4R)-4-(4-fluorophenyl)-3-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 155988009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).