2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-[3-(cyclohexylamino)cyclohexyl]cyclopropyl]acetic acid

C47H57ClN2O3S — CID 148949849

IUPAC2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-[3-(cyclohexylamino)cyclohexyl]cyclopropyl]acetic acid
SMILESCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1C1CCCC(NC2CCCCC2)C1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C47H57ClN2O3S/c1-46(2,53)41-17-7-6-11-33(41)21-25-44(36-13-8-10-32(26-36)18-23-39-24-20-34-19-22-37(48)28-43(34)50-39)54-31-47(30-45(51)52)29-42(47)35-12-9-16-40(27-35)49-38-14-4-3-5-15-38/h6-8,10-11,13,17-20,22-24,26,28,35,38,40,42,44,49,53H,3-5,9,12,14-16,21,25,27,29-31H2,1-2H3,(H,51,52)/b23-18+/t35?,40?,42?,44-,47?/m1/s1
InChIKeyPPQIHRCZSLNRQC-HYHBGLRLSA-N
MW765.50 g/mol
LogP11.66
Rot. Bonds15

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

2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-[3-(cyclohexylamino)cyclohexyl]cyclopropyl]acetic acid (PubChem CID 148949849) has the molecular formula C47H57ClN2O3S and a molecular weight of 765.50 g/mol. Its IUPAC name is 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-[3-(cyclohexylamino)cyclohexyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-[3-(cyclohexylamino)cyclohexyl]cyclopropyl]acetic acid
PubChem CID148949849
Molecular FormulaC47H57ClN2O3S
Molecular Weight765.50 g/mol
Exact Mass764.38
IUPAC Name2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-[3-(cyclohexylamino)cyclohexyl]cyclopropyl]acetic acid
SMILESCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1C1CCCC(NC2CCCCC2)C1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C47H57ClN2O3S/c1-46(2,53)41-17-7-6-11-33(41)21-25-44(36-13-8-10-32(26-36)18-23-39-24-20-34-19-22-37(48)28-43(34)50-39)54-31-47(30-45(51)52)29-42(47)35-12-9-16-40(27-35)49-38-14-4-3-5-15-38/h6-8,10-11,13,17-20,22-24,26,28,35,38,40,42,44,49,53H,3-5,9,12,14-16,21,25,27,29-31H2,1-2H3,(H,51,52)/b23-18+/t35?,40?,42?,44-,47?/m1/s1
InChIKeyPPQIHRCZSLNRQC-HYHBGLRLSA-N
XLogP11.66
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.50
LogP ≤ 511.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-[3-(cyclohexylamino)cyclohexyl]cyclopropyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-[3-(cyclohexylamino)cyclohexyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-[3-(cyclohexylamino)cyclohexyl]cyclopropyl]acetic acid (CID 148949849) is 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-[3-(cyclohexylamino)cyclohexyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-[3-(cyclohexylamino)cyclohexyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-[3-(cyclohexylamino)cyclohexyl]cyclopropyl]acetic acid is CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1C1CCCC(NC2CCCCC2)C1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-[3-(cyclohexylamino)cyclohexyl]cyclopropyl]acetic acid?
The InChIKey is PPQIHRCZSLNRQC-HYHBGLRLSA-N. The full InChI is InChI=1S/C47H57ClN2O3S/c1-46(2,53)41-17-7-6-11-33(41)21-25-44(36-13-8-10-32(26-36)18-23-39-24-20-34-19-22-37(48)28-43(34)50-39)54-31-47(30-45(51)52)29-42(47)35-12-9-16-40(27-35)49-38-14-4-3-5-15-38/h6-8,10-11,13,17-20,22-24,26,28,35,38,40,42,44,49,53H,3-5,9,12,14-16,21,25,27,29-31H2,1-2H3,(H,51,52)/b23-18+/t35?,40?,42?,44-,47?/m1/s1.
What are the key properties of 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-[3-(cyclohexylamino)cyclohexyl]cyclopropyl]acetic acid?
2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-[3-(cyclohexylamino)cyclohexyl]cyclopropyl]acetic acid has a molecular weight of 765.50 g/mol, XLogP of 11.66, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-[3-(cyclohexylamino)cyclohexyl]cyclopropyl]acetic acid is sourced from PubChem (CID 148949849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).