5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxycyclohexyl]amino]thiophene-2-carboxylic acid

C30H46N2O7S — CID 71251528

IUPAC5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxycyclohexyl]amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(OC(=O)CNC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C30H46N2O7S/c1-18-8-10-19(11-9-18)26(34)32(22-16-23(29(2,3)4)40-25(22)27(35)36)20-12-14-21(15-13-20)38-24(33)17-31-28(37)39-30(5,6)7/h16,18-21H,8-15,17H2,1-7H3,(H,31,37)(H,35,36)
InChIKeyXKAYEXHIRREXCN-UHFFFAOYSA-N
MW578.77 g/mol
LogP6.28
Rot. Bonds7

About 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxycyclohexyl]amino]thiophene-2-carboxylic acid

5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxycyclohexyl]amino]thiophene-2-carboxylic acid (PubChem CID 71251528) has the molecular formula C30H46N2O7S and a molecular weight of 578.77 g/mol. Its IUPAC name is 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxycyclohexyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxycyclohexyl]amino]thiophene-2-carboxylic acid
PubChem CID71251528
Molecular FormulaC30H46N2O7S
Molecular Weight578.77 g/mol
Exact Mass578.30
IUPAC Name5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxycyclohexyl]amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(OC(=O)CNC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C30H46N2O7S/c1-18-8-10-19(11-9-18)26(34)32(22-16-23(29(2,3)4)40-25(22)27(35)36)20-12-14-21(15-13-20)38-24(33)17-31-28(37)39-30(5,6)7/h16,18-21H,8-15,17H2,1-7H3,(H,31,37)(H,35,36)
InChIKeyXKAYEXHIRREXCN-UHFFFAOYSA-N
XLogP6.28
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxycyclohexyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxycyclohexyl]amino]thiophene-2-carboxylic acid (CID 71251528) is 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxycyclohexyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxycyclohexyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxycyclohexyl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(OC(=O)CNC(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxycyclohexyl]amino]thiophene-2-carboxylic acid?
The InChIKey is XKAYEXHIRREXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O7S/c1-18-8-10-19(11-9-18)26(34)32(22-16-23(29(2,3)4)40-25(22)27(35)36)20-12-14-21(15-13-20)38-24(33)17-31-28(37)39-30(5,6)7/h16,18-21H,8-15,17H2,1-7H3,(H,31,37)(H,35,36).
What are the key properties of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxycyclohexyl]amino]thiophene-2-carboxylic acid?
5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxycyclohexyl]amino]thiophene-2-carboxylic acid has a molecular weight of 578.77 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxycyclohexyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 71251528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).