methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(4-chlorophenyl)thiophen-2-yl]propanoate

C40H41ClN2O4S — CID 68974102

IUPACmethyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(4-chlorophenyl)thiophen-2-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(Cl)cc2)s1)NC(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2c(CC2CCCC2)n1
InChIInChI=1S/C40H41ClN2O4S/c1-40(2,3)28-12-17-30(18-13-28)47-31-16-11-27-22-35(42-34(33(27)23-31)21-25-7-5-6-8-25)38(44)43-36(39(45)46-4)24-32-19-20-37(48-32)26-9-14-29(41)15-10-26/h9-20,22-23,25,36H,5-8,21,24H2,1-4H3,(H,43,44)/t36-/m0/s1
InChIKeyPGAOFPXZAZZVEX-BHVANESWSA-N
MW681.30 g/mol
LogP9.95
Rot. Bonds10

About methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(4-chlorophenyl)thiophen-2-yl]propanoate

methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(4-chlorophenyl)thiophen-2-yl]propanoate (PubChem CID 68974102) has the molecular formula C40H41ClN2O4S and a molecular weight of 681.30 g/mol. Its IUPAC name is methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(4-chlorophenyl)thiophen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(4-chlorophenyl)thiophen-2-yl]propanoate
PubChem CID68974102
Molecular FormulaC40H41ClN2O4S
Molecular Weight681.30 g/mol
Exact Mass680.25
IUPAC Namemethyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(4-chlorophenyl)thiophen-2-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(Cl)cc2)s1)NC(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2c(CC2CCCC2)n1
InChIInChI=1S/C40H41ClN2O4S/c1-40(2,3)28-12-17-30(18-13-28)47-31-16-11-27-22-35(42-34(33(27)23-31)21-25-7-5-6-8-25)38(44)43-36(39(45)46-4)24-32-19-20-37(48-32)26-9-14-29(41)15-10-26/h9-20,22-23,25,36H,5-8,21,24H2,1-4H3,(H,43,44)/t36-/m0/s1
InChIKeyPGAOFPXZAZZVEX-BHVANESWSA-N
XLogP9.95
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.30
LogP ≤ 59.95
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)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(4-chlorophenyl)thiophen-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(4-chlorophenyl)thiophen-2-yl]propanoate (CID 68974102) is methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(4-chlorophenyl)thiophen-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(4-chlorophenyl)thiophen-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(4-chlorophenyl)thiophen-2-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccc(Cl)cc2)s1)NC(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2c(CC2CCCC2)n1.
What is the InChIKey of methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(4-chlorophenyl)thiophen-2-yl]propanoate?
The InChIKey is PGAOFPXZAZZVEX-BHVANESWSA-N. The full InChI is InChI=1S/C40H41ClN2O4S/c1-40(2,3)28-12-17-30(18-13-28)47-31-16-11-27-22-35(42-34(33(27)23-31)21-25-7-5-6-8-25)38(44)43-36(39(45)46-4)24-32-19-20-37(48-32)26-9-14-29(41)15-10-26/h9-20,22-23,25,36H,5-8,21,24H2,1-4H3,(H,43,44)/t36-/m0/s1.
What are the key properties of methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(4-chlorophenyl)thiophen-2-yl]propanoate?
methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(4-chlorophenyl)thiophen-2-yl]propanoate has a molecular weight of 681.30 g/mol, XLogP of 9.95, 10 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)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[5-(4-chlorophenyl)thiophen-2-yl]propanoate is sourced from PubChem (CID 68974102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).