1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylic acid

C30H28ClN3O5 — CID 71265501

IUPAC1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(N4CCCC4C(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C30H28ClN3O5/c1-18-27(32-30(37)38-19(2)24-6-3-4-7-25(24)31)28(39-33-18)22-11-9-20(10-12-22)21-13-15-23(16-14-21)34-17-5-8-26(34)29(35)36/h3-4,6-7,9-16,19,26H,5,8,17H2,1-2H3,(H,32,37)(H,35,36)/t19-,26?/m1/s1
InChIKeyDBVSXKYTSSMMRV-ICCFGIFFSA-N
MW546.02 g/mol
LogP7.33
Rot. Bonds7

About 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylic acid

1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 71265501) has the molecular formula C30H28ClN3O5 and a molecular weight of 546.02 g/mol. Its IUPAC name is 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylic acid
PubChem CID71265501
Molecular FormulaC30H28ClN3O5
Molecular Weight546.02 g/mol
Exact Mass545.17
IUPAC Name1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(N4CCCC4C(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C30H28ClN3O5/c1-18-27(32-30(37)38-19(2)24-6-3-4-7-25(24)31)28(39-33-18)22-11-9-20(10-12-22)21-13-15-23(16-14-21)34-17-5-8-26(34)29(35)36/h3-4,6-7,9-16,19,26H,5,8,17H2,1-2H3,(H,32,37)(H,35,36)/t19-,26?/m1/s1
InChIKeyDBVSXKYTSSMMRV-ICCFGIFFSA-N
XLogP7.33
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.02
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylic acid (CID 71265501) is 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(N4CCCC4C(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl.
What is the InChIKey of 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DBVSXKYTSSMMRV-ICCFGIFFSA-N. The full InChI is InChI=1S/C30H28ClN3O5/c1-18-27(32-30(37)38-19(2)24-6-3-4-7-25(24)31)28(39-33-18)22-11-9-20(10-12-22)21-13-15-23(16-14-21)34-17-5-8-26(34)29(35)36/h3-4,6-7,9-16,19,26H,5,8,17H2,1-2H3,(H,32,37)(H,35,36)/t19-,26?/m1/s1.
What are the key properties of 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylic acid?
1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 546.02 g/mol, XLogP of 7.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71265501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).