(4S)-6-[2-chloro-4-(hydroxymethyl)anilino]-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid

C28H37ClN2O6 — CID 121346069

IUPAC(4S)-6-[2-chloro-4-(hydroxymethyl)anilino]-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
SMILESCC(C)(CO)CC1CC(c2onc([C@@H](CCC(=O)O)CC(=O)Nc3ccc(CO)cc3Cl)c2C2CC2)C1
InChIInChI=1S/C28H37ClN2O6/c1-28(2,15-33)13-17-9-20(10-17)27-25(18-4-5-18)26(31-37-27)19(6-8-24(35)36)12-23(34)30-22-7-3-16(14-32)11-21(22)29/h3,7,11,17-20,32-33H,4-6,8-10,12-15H2,1-2H3,(H,30,34)(H,35,36)/t17?,19-,20?/m0/s1
InChIKeyWKJKGNULZUHEJN-SYYJFZTOSA-N
MW533.07 g/mol
LogP5.58
Rot. Bonds13

About (4S)-6-[2-chloro-4-(hydroxymethyl)anilino]-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid

(4S)-6-[2-chloro-4-(hydroxymethyl)anilino]-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid (PubChem CID 121346069) has the molecular formula C28H37ClN2O6 and a molecular weight of 533.07 g/mol. Its IUPAC name is (4S)-6-[2-chloro-4-(hydroxymethyl)anilino]-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid.

Molecular Properties

Compound Name(4S)-6-[2-chloro-4-(hydroxymethyl)anilino]-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
PubChem CID121346069
Molecular FormulaC28H37ClN2O6
Molecular Weight533.07 g/mol
Exact Mass532.23
IUPAC Name(4S)-6-[2-chloro-4-(hydroxymethyl)anilino]-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
SMILESCC(C)(CO)CC1CC(c2onc([C@@H](CCC(=O)O)CC(=O)Nc3ccc(CO)cc3Cl)c2C2CC2)C1
InChIInChI=1S/C28H37ClN2O6/c1-28(2,15-33)13-17-9-20(10-17)27-25(18-4-5-18)26(31-37-27)19(6-8-24(35)36)12-23(34)30-22-7-3-16(14-32)11-21(22)29/h3,7,11,17-20,32-33H,4-6,8-10,12-15H2,1-2H3,(H,30,34)(H,35,36)/t17?,19-,20?/m0/s1
InChIKeyWKJKGNULZUHEJN-SYYJFZTOSA-N
XLogP5.58
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.07
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-[2-chloro-4-(hydroxymethyl)anilino]-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid?
The IUPAC name of (4S)-6-[2-chloro-4-(hydroxymethyl)anilino]-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid (CID 121346069) is (4S)-6-[2-chloro-4-(hydroxymethyl)anilino]-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid.
What is the SMILES notation for (4S)-6-[2-chloro-4-(hydroxymethyl)anilino]-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid?
The canonical SMILES for (4S)-6-[2-chloro-4-(hydroxymethyl)anilino]-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid is CC(C)(CO)CC1CC(c2onc([C@@H](CCC(=O)O)CC(=O)Nc3ccc(CO)cc3Cl)c2C2CC2)C1.
What is the InChIKey of (4S)-6-[2-chloro-4-(hydroxymethyl)anilino]-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid?
The InChIKey is WKJKGNULZUHEJN-SYYJFZTOSA-N. The full InChI is InChI=1S/C28H37ClN2O6/c1-28(2,15-33)13-17-9-20(10-17)27-25(18-4-5-18)26(31-37-27)19(6-8-24(35)36)12-23(34)30-22-7-3-16(14-32)11-21(22)29/h3,7,11,17-20,32-33H,4-6,8-10,12-15H2,1-2H3,(H,30,34)(H,35,36)/t17?,19-,20?/m0/s1.
What are the key properties of (4S)-6-[2-chloro-4-(hydroxymethyl)anilino]-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid?
(4S)-6-[2-chloro-4-(hydroxymethyl)anilino]-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid has a molecular weight of 533.07 g/mol, XLogP of 5.58, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[2-chloro-4-(hydroxymethyl)anilino]-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid is sourced from PubChem (CID 121346069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).