3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid

C28H38NO7PS — CID 67985999

IUPAC3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(CP(C)(=O)OCO)cc3)sc2C(=O)O)C2CCC(O)CC2)CC1
InChIInChI=1S/C28H38NO7PS/c1-18-3-7-21(8-4-18)27(32)29(22-11-13-23(31)14-12-22)24-15-25(38-26(24)28(33)34)20-9-5-19(6-10-20)16-37(2,35)36-17-30/h5-6,9-10,15,18,21-23,30-31H,3-4,7-8,11-14,16-17H2,1-2H3,(H,33,34)
InChIKeyBBNSBIPMVRTDCJ-UHFFFAOYSA-N
MW563.65 g/mol
LogP5.95
Rot. Bonds9

About 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid

3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid (PubChem CID 67985999) has the molecular formula C28H38NO7PS and a molecular weight of 563.65 g/mol. Its IUPAC name is 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid
PubChem CID67985999
Molecular FormulaC28H38NO7PS
Molecular Weight563.65 g/mol
Exact Mass563.21
IUPAC Name3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(CP(C)(=O)OCO)cc3)sc2C(=O)O)C2CCC(O)CC2)CC1
InChIInChI=1S/C28H38NO7PS/c1-18-3-7-21(8-4-18)27(32)29(22-11-13-23(31)14-12-22)24-15-25(38-26(24)28(33)34)20-9-5-19(6-10-20)16-37(2,35)36-17-30/h5-6,9-10,15,18,21-23,30-31H,3-4,7-8,11-14,16-17H2,1-2H3,(H,33,34)
InChIKeyBBNSBIPMVRTDCJ-UHFFFAOYSA-N
XLogP5.95
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid (CID 67985999) is 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc(CP(C)(=O)OCO)cc3)sc2C(=O)O)C2CCC(O)CC2)CC1.
What is the InChIKey of 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid?
The InChIKey is BBNSBIPMVRTDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38NO7PS/c1-18-3-7-21(8-4-18)27(32)29(22-11-13-23(31)14-12-22)24-15-25(38-26(24)28(33)34)20-9-5-19(6-10-20)16-37(2,35)36-17-30/h5-6,9-10,15,18,21-23,30-31H,3-4,7-8,11-14,16-17H2,1-2H3,(H,33,34).
What are the key properties of 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid?
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 563.65 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 67985999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).