2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid

C30H32N2O4S — CID 68972957

IUPAC2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid
SMILESCC(C)c1ccc(CC(NC(=O)c2cc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3cn2)C(=O)O)s1
InChIInChI=1S/C30H32N2O4S/c1-18(2)27-13-12-24(37-27)16-26(29(34)35)32-28(33)25-15-19-6-9-23(14-20(19)17-31-25)36-22-10-7-21(8-11-22)30(3,4)5/h6-15,17-18,26H,16H2,1-5H3,(H,32,33)(H,34,35)
InChIKeyNCSJWJSKDKJKBP-UHFFFAOYSA-N
MW516.66 g/mol
LogP6.94
Rot. Bonds8

About 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid

2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid (PubChem CID 68972957) has the molecular formula C30H32N2O4S and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid
PubChem CID68972957
Molecular FormulaC30H32N2O4S
Molecular Weight516.66 g/mol
Exact Mass516.21
IUPAC Name2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid
SMILESCC(C)c1ccc(CC(NC(=O)c2cc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3cn2)C(=O)O)s1
InChIInChI=1S/C30H32N2O4S/c1-18(2)27-13-12-24(37-27)16-26(29(34)35)32-28(33)25-15-19-6-9-23(14-20(19)17-31-25)36-22-10-7-21(8-11-22)30(3,4)5/h6-15,17-18,26H,16H2,1-5H3,(H,32,33)(H,34,35)
InChIKeyNCSJWJSKDKJKBP-UHFFFAOYSA-N
XLogP6.94
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid?
The IUPAC name of 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid (CID 68972957) is 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid.
What is the SMILES notation for 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid?
The canonical SMILES for 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid is CC(C)c1ccc(CC(NC(=O)c2cc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3cn2)C(=O)O)s1.
What is the InChIKey of 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid?
The InChIKey is NCSJWJSKDKJKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4S/c1-18(2)27-13-12-24(37-27)16-26(29(34)35)32-28(33)25-15-19-6-9-23(14-20(19)17-31-25)36-22-10-7-21(8-11-22)30(3,4)5/h6-15,17-18,26H,16H2,1-5H3,(H,32,33)(H,34,35).
What are the key properties of 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid?
2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid has a molecular weight of 516.66 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid is sourced from PubChem (CID 68972957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).