methyl (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoate

C31H34N2O4S — CID 68973068

IUPACmethyl (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C(C)C)s1)NC(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2cn1
InChIInChI=1S/C31H34N2O4S/c1-19(2)28-14-13-25(38-28)17-27(30(35)36-6)33-29(34)26-16-20-7-10-24(15-21(20)18-32-26)37-23-11-8-22(9-12-23)31(3,4)5/h7-16,18-19,27H,17H2,1-6H3,(H,33,34)/t27-/m0/s1
InChIKeyFVPJZGQIDOKLBQ-MHZLTWQESA-N
MW530.69 g/mol
LogP7.02
Rot. Bonds8

About methyl (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoate

methyl (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoate (PubChem CID 68973068) has the molecular formula C31H34N2O4S and a molecular weight of 530.69 g/mol. Its IUPAC name is methyl (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoate
PubChem CID68973068
Molecular FormulaC31H34N2O4S
Molecular Weight530.69 g/mol
Exact Mass530.22
IUPAC Namemethyl (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C(C)C)s1)NC(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2cn1
InChIInChI=1S/C31H34N2O4S/c1-19(2)28-14-13-25(38-28)17-27(30(35)36-6)33-29(34)26-16-20-7-10-24(15-21(20)18-32-26)37-23-11-8-22(9-12-23)31(3,4)5/h7-16,18-19,27H,17H2,1-6H3,(H,33,34)/t27-/m0/s1
InChIKeyFVPJZGQIDOKLBQ-MHZLTWQESA-N
XLogP7.02
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoate (CID 68973068) is methyl (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoate is COC(=O)[C@H](Cc1ccc(C(C)C)s1)NC(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2cn1.
What is the InChIKey of methyl (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoate?
The InChIKey is FVPJZGQIDOKLBQ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H34N2O4S/c1-19(2)28-14-13-25(38-28)17-27(30(35)36-6)33-29(34)26-16-20-7-10-24(15-21(20)18-32-26)37-23-11-8-22(9-12-23)31(3,4)5/h7-16,18-19,27H,17H2,1-6H3,(H,33,34)/t27-/m0/s1.
What are the key properties of methyl (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoate?
methyl (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoate has a molecular weight of 530.69 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoate is sourced from PubChem (CID 68973068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).