2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid

C31H39NO4 — CID 11785116

IUPAC2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid
SMILESCCC(CC)(c1ccc(C#CC2(O)CCCC2)c(C)c1)c1ccc(C(=O)NC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C31H39NO4/c1-7-31(8-2,24-12-11-23(21(3)19-24)15-18-30(36)16-9-10-17-30)25-13-14-26(22(4)20-25)27(33)32-29(5,6)28(34)35/h11-14,19-20,36H,7-10,16-17H2,1-6H3,(H,32,33)(H,34,35)
InChIKeyHLMQYLBKRWUHNF-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.66
Rot. Bonds7

About 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid

2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid (PubChem CID 11785116) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid
PubChem CID11785116
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Name2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid
SMILESCCC(CC)(c1ccc(C#CC2(O)CCCC2)c(C)c1)c1ccc(C(=O)NC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C31H39NO4/c1-7-31(8-2,24-12-11-23(21(3)19-24)15-18-30(36)16-9-10-17-30)25-13-14-26(22(4)20-25)27(33)32-29(5,6)28(34)35/h11-14,19-20,36H,7-10,16-17H2,1-6H3,(H,32,33)(H,34,35)
InChIKeyHLMQYLBKRWUHNF-UHFFFAOYSA-N
XLogP5.66
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid (CID 11785116) is 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid is CCC(CC)(c1ccc(C#CC2(O)CCCC2)c(C)c1)c1ccc(C(=O)NC(C)(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid?
The InChIKey is HLMQYLBKRWUHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO4/c1-7-31(8-2,24-12-11-23(21(3)19-24)15-18-30(36)16-9-10-17-30)25-13-14-26(22(4)20-25)27(33)32-29(5,6)28(34)35/h11-14,19-20,36H,7-10,16-17H2,1-6H3,(H,32,33)(H,34,35).
What are the key properties of 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid?
2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid has a molecular weight of 489.66 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 11785116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).