2-[1-[[(1R)-1-[3-[(E)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

C34H39NO3S — CID 15291446

IUPAC2-[1-[[(1R)-1-[3-[(E)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CCC3)c1
InChIInChI=1S/C34H39NO3S/c1-33(2,38)29-11-4-3-8-25(29)15-18-31(39-23-34(19-20-34)22-32(36)37)27-10-5-7-24(21-27)13-16-28-17-14-26-9-6-12-30(26)35-28/h3-5,7-8,10-11,13-14,16-17,21,31,38H,6,9,12,15,18-20,22-23H2,1-2H3,(H,36,37)/b16-13+/t31-/m1/s1
InChIKeyYPGHWRLRDCDOMY-ILZHQVLHSA-N
MW541.76 g/mol
LogP7.63
Rot. Bonds12

About 2-[1-[[(1R)-1-[3-[(E)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[(1R)-1-[3-[(E)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 15291446) has the molecular formula C34H39NO3S and a molecular weight of 541.76 g/mol. Its IUPAC name is 2-[1-[[(1R)-1-[3-[(E)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(1R)-1-[3-[(E)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID15291446
Molecular FormulaC34H39NO3S
Molecular Weight541.76 g/mol
Exact Mass541.27
IUPAC Name2-[1-[[(1R)-1-[3-[(E)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CCC3)c1
InChIInChI=1S/C34H39NO3S/c1-33(2,38)29-11-4-3-8-25(29)15-18-31(39-23-34(19-20-34)22-32(36)37)27-10-5-7-24(21-27)13-16-28-17-14-26-9-6-12-30(26)35-28/h3-5,7-8,10-11,13-14,16-17,21,31,38H,6,9,12,15,18-20,22-23H2,1-2H3,(H,36,37)/b16-13+/t31-/m1/s1
InChIKeyYPGHWRLRDCDOMY-ILZHQVLHSA-N
XLogP7.63
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.76
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[[(1R)-1-[3-[(E)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]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-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[(1R)-1-[3-[(E)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 15291446) is 2-[1-[[(1R)-1-[3-[(E)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[(1R)-1-[3-[(E)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[(1R)-1-[3-[(E)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CCC3)c1.
What is the InChIKey of 2-[1-[[(1R)-1-[3-[(E)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is YPGHWRLRDCDOMY-ILZHQVLHSA-N. The full InChI is InChI=1S/C34H39NO3S/c1-33(2,38)29-11-4-3-8-25(29)15-18-31(39-23-34(19-20-34)22-32(36)37)27-10-5-7-24(21-27)13-16-28-17-14-26-9-6-12-30(26)35-28/h3-5,7-8,10-11,13-14,16-17,21,31,38H,6,9,12,15,18-20,22-23H2,1-2H3,(H,36,37)/b16-13+/t31-/m1/s1.
What are the key properties of 2-[1-[[(1R)-1-[3-[(E)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[(1R)-1-[3-[(E)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 541.76 g/mol, XLogP of 7.63, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1R)-1-[3-[(E)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 15291446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).