2-[3-[[2-[2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid

C25H35N3O6S — CID 19046176

IUPAC2-[3-[[2-[2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)C1CSC(C2CCCCC2)N1C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C25H35N3O6S/c1-25(2,3)34-23(32)19-15-35-22(17-9-5-4-6-10-17)28(19)20(29)14-26-24(33)27-18-11-7-8-16(12-18)13-21(30)31/h7-8,11-12,17,19,22H,4-6,9-10,13-15H2,1-3H3,(H,30,31)(H2,26,27,33)
InChIKeyPPQYGIDKBZEWOL-UHFFFAOYSA-N
MW505.64 g/mol
LogP3.63
Rot. Bonds7

About 2-[3-[[2-[2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid

2-[3-[[2-[2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (PubChem CID 19046176) has the molecular formula C25H35N3O6S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-[3-[[2-[2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
PubChem CID19046176
Molecular FormulaC25H35N3O6S
Molecular Weight505.64 g/mol
Exact Mass505.22
IUPAC Name2-[3-[[2-[2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)C1CSC(C2CCCCC2)N1C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C25H35N3O6S/c1-25(2,3)34-23(32)19-15-35-22(17-9-5-4-6-10-17)28(19)20(29)14-26-24(33)27-18-11-7-8-16(12-18)13-21(30)31/h7-8,11-12,17,19,22H,4-6,9-10,13-15H2,1-3H3,(H,30,31)(H2,26,27,33)
InChIKeyPPQYGIDKBZEWOL-UHFFFAOYSA-N
XLogP3.63
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2-[2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (CID 19046176) is 2-[3-[[2-[2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-[2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-[2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is CC(C)(C)OC(=O)C1CSC(C2CCCCC2)N1C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[[2-[2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?
The InChIKey is PPQYGIDKBZEWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6S/c1-25(2,3)34-23(32)19-15-35-22(17-9-5-4-6-10-17)28(19)20(29)14-26-24(33)27-18-11-7-8-16(12-18)13-21(30)31/h7-8,11-12,17,19,22H,4-6,9-10,13-15H2,1-3H3,(H,30,31)(H2,26,27,33).
What are the key properties of 2-[3-[[2-[2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?
2-[3-[[2-[2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid has a molecular weight of 505.64 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 19046176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).