3-[(2R)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

C47H56N4O8S2 — CID 66684917

IUPAC3-[(2R)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)[C@H](C2CCCCC2)C1.O=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CNC[C@H]1C1CCCCC1
InChIInChI=1S/C26H32N2O5S.C21H24N2O3S/c1-26(2,3)33-25(32)27-15-20(17-10-6-4-7-11-17)28(22(29)16-27)19-14-21(34-23(19)24(30)31)18-12-8-5-9-13-18;24-19-13-22-12-17(14-7-3-1-4-8-14)23(19)16-11-18(27-20(16)21(25)26)15-9-5-2-6-10-15/h5,8-9,12-14,17,20H,4,6-7,10-11,15-16H2,1-3H3,(H,30,31);2,5-6,9-11,14,17,22H,1,3-4,7-8,12-13H2,(H,25,26)/t20-;17-/m00/s1
InChIKeyFDWZZYGTMFWXDJ-IGEPXSOLSA-N
MW869.12 g/mol
LogP9.64
Rot. Bonds8

About 3-[(2R)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

3-[(2R)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 66684917) has the molecular formula C47H56N4O8S2 and a molecular weight of 869.12 g/mol. Its IUPAC name is 3-[(2R)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
PubChem CID66684917
Molecular FormulaC47H56N4O8S2
Molecular Weight869.12 g/mol
Exact Mass868.35
IUPAC Name3-[(2R)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)[C@H](C2CCCCC2)C1.O=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CNC[C@H]1C1CCCCC1
InChIInChI=1S/C26H32N2O5S.C21H24N2O3S/c1-26(2,3)33-25(32)27-15-20(17-10-6-4-7-11-17)28(22(29)16-27)19-14-21(34-23(19)24(30)31)18-12-8-5-9-13-18;24-19-13-22-12-17(14-7-3-1-4-8-14)23(19)16-11-18(27-20(16)21(25)26)15-9-5-2-6-10-15/h5,8-9,12-14,17,20H,4,6-7,10-11,15-16H2,1-3H3,(H,30,31);2,5-6,9-11,14,17,22H,1,3-4,7-8,12-13H2,(H,25,26)/t20-;17-/m00/s1
InChIKeyFDWZZYGTMFWXDJ-IGEPXSOLSA-N
XLogP9.64
TPSA156.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.12
LogP ≤ 59.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[(2R)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(2R)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (CID 66684917) is 3-[(2R)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2R)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2R)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)[C@H](C2CCCCC2)C1.O=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CNC[C@H]1C1CCCCC1.
What is the InChIKey of 3-[(2R)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is FDWZZYGTMFWXDJ-IGEPXSOLSA-N. The full InChI is InChI=1S/C26H32N2O5S.C21H24N2O3S/c1-26(2,3)33-25(32)27-15-20(17-10-6-4-7-11-17)28(22(29)16-27)19-14-21(34-23(19)24(30)31)18-12-8-5-9-13-18;24-19-13-22-12-17(14-7-3-1-4-8-14)23(19)16-11-18(27-20(16)21(25)26)15-9-5-2-6-10-15/h5,8-9,12-14,17,20H,4,6-7,10-11,15-16H2,1-3H3,(H,30,31);2,5-6,9-11,14,17,22H,1,3-4,7-8,12-13H2,(H,25,26)/t20-;17-/m00/s1.
What are the key properties of 3-[(2R)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
3-[(2R)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 869.12 g/mol, XLogP of 9.64, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid;3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 66684917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).