2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid

C28H37NO6S — CID 68834113

IUPAC2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid
SMILESCOC(=O)c1sc(-c2cccc(N(CC3CCCCC3)C(=O)CCC(C)C)c2)c(C)c1OCC(=O)O
InChIInChI=1S/C28H37NO6S/c1-18(2)13-14-23(30)29(16-20-9-6-5-7-10-20)22-12-8-11-21(15-22)26-19(3)25(35-17-24(31)32)27(36-26)28(33)34-4/h8,11-12,15,18,20H,5-7,9-10,13-14,16-17H2,1-4H3,(H,31,32)
InChIKeyUPOWCZMMRCLUMR-UHFFFAOYSA-N
MW515.67 g/mol
LogP6.32
Rot. Bonds11

About 2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid

2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid (PubChem CID 68834113) has the molecular formula C28H37NO6S and a molecular weight of 515.67 g/mol. Its IUPAC name is 2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid
PubChem CID68834113
Molecular FormulaC28H37NO6S
Molecular Weight515.67 g/mol
Exact Mass515.23
IUPAC Name2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid
SMILESCOC(=O)c1sc(-c2cccc(N(CC3CCCCC3)C(=O)CCC(C)C)c2)c(C)c1OCC(=O)O
InChIInChI=1S/C28H37NO6S/c1-18(2)13-14-23(30)29(16-20-9-6-5-7-10-20)22-12-8-11-21(15-22)26-19(3)25(35-17-24(31)32)27(36-26)28(33)34-4/h8,11-12,15,18,20H,5-7,9-10,13-14,16-17H2,1-4H3,(H,31,32)
InChIKeyUPOWCZMMRCLUMR-UHFFFAOYSA-N
XLogP6.32
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.67
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid?
The IUPAC name of 2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid (CID 68834113) is 2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid?
The canonical SMILES for 2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid is COC(=O)c1sc(-c2cccc(N(CC3CCCCC3)C(=O)CCC(C)C)c2)c(C)c1OCC(=O)O.
What is the InChIKey of 2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid?
The InChIKey is UPOWCZMMRCLUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO6S/c1-18(2)13-14-23(30)29(16-20-9-6-5-7-10-20)22-12-8-11-21(15-22)26-19(3)25(35-17-24(31)32)27(36-26)28(33)34-4/h8,11-12,15,18,20H,5-7,9-10,13-14,16-17H2,1-4H3,(H,31,32).
What are the key properties of 2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid?
2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid has a molecular weight of 515.67 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid is sourced from PubChem (CID 68834113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).