(2R)-2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]propanoic acid

C36H38ClNO3S — CID 67449758

IUPAC(2R)-2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]propanoic acid
SMILESC[C@@H](C(=O)O)C1(CSC(CCc2ccccc2C(C)(C)O)c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)CC1
InChIInChI=1S/C36H38ClNO3S/c1-24(34(39)40)36(19-20-36)23-42-33(18-14-26-8-4-5-10-31(26)35(2,3)41)28-9-6-7-25(21-28)11-16-30-17-13-27-12-15-29(37)22-32(27)38-30/h4-13,15-17,21-22,24,33,41H,14,18-20,23H2,1-3H3,(H,39,40)/t24-,33?/m0/s1
InChIKeyMXFCOGRXDOOFKJ-PPVAYSNCSA-N
MW600.22 g/mol
LogP9.19
Rot. Bonds12

About (2R)-2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]propanoic acid

(2R)-2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]propanoic acid (PubChem CID 67449758) has the molecular formula C36H38ClNO3S and a molecular weight of 600.22 g/mol. Its IUPAC name is (2R)-2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]propanoic acid
PubChem CID67449758
Molecular FormulaC36H38ClNO3S
Molecular Weight600.22 g/mol
Exact Mass599.23
IUPAC Name(2R)-2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]propanoic acid
SMILESC[C@@H](C(=O)O)C1(CSC(CCc2ccccc2C(C)(C)O)c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)CC1
InChIInChI=1S/C36H38ClNO3S/c1-24(34(39)40)36(19-20-36)23-42-33(18-14-26-8-4-5-10-31(26)35(2,3)41)28-9-6-7-25(21-28)11-16-30-17-13-27-12-15-29(37)22-32(27)38-30/h4-13,15-17,21-22,24,33,41H,14,18-20,23H2,1-3H3,(H,39,40)/t24-,33?/m0/s1
InChIKeyMXFCOGRXDOOFKJ-PPVAYSNCSA-N
XLogP9.19
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.22
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]propanoic acid?
The IUPAC name of (2R)-2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]propanoic acid (CID 67449758) is (2R)-2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]propanoic acid.
What is the SMILES notation for (2R)-2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]propanoic acid?
The canonical SMILES for (2R)-2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]propanoic acid is C[C@@H](C(=O)O)C1(CSC(CCc2ccccc2C(C)(C)O)c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)CC1.
What is the InChIKey of (2R)-2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]propanoic acid?
The InChIKey is MXFCOGRXDOOFKJ-PPVAYSNCSA-N. The full InChI is InChI=1S/C36H38ClNO3S/c1-24(34(39)40)36(19-20-36)23-42-33(18-14-26-8-4-5-10-31(26)35(2,3)41)28-9-6-7-25(21-28)11-16-30-17-13-27-12-15-29(37)22-32(27)38-30/h4-13,15-17,21-22,24,33,41H,14,18-20,23H2,1-3H3,(H,39,40)/t24-,33?/m0/s1.
What are the key properties of (2R)-2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]propanoic acid?
(2R)-2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]propanoic acid has a molecular weight of 600.22 g/mol, XLogP of 9.19, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]propanoic acid is sourced from PubChem (CID 67449758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).