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

C39H46N2O4S — CID 11956168

IUPACmethyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C2CCCC2)s1)NC(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2c(CC2CCCC2)n1
InChIInChI=1S/C39H46N2O4S/c1-39(2,3)28-14-17-29(18-15-28)45-30-16-13-27-22-34(40-33(32(27)23-30)21-25-9-5-6-10-25)37(42)41-35(38(43)44-4)24-31-19-20-36(46-31)26-11-7-8-12-26/h13-20,22-23,25-26,35H,5-12,21,24H2,1-4H3,(H,41,42)/t35-/m0/s1
InChIKeyNQNSWPPOBOXIPC-DHUJRADRSA-N
MW638.87 g/mol
LogP9.29
Rot. Bonds10

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

methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoate (PubChem CID 11956168) has the molecular formula C39H46N2O4S and a molecular weight of 638.87 g/mol. Its IUPAC name is methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoate
PubChem CID11956168
Molecular FormulaC39H46N2O4S
Molecular Weight638.87 g/mol
Exact Mass638.32
IUPAC Namemethyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C2CCCC2)s1)NC(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2c(CC2CCCC2)n1
InChIInChI=1S/C39H46N2O4S/c1-39(2,3)28-14-17-29(18-15-28)45-30-16-13-27-22-34(40-33(32(27)23-30)21-25-9-5-6-10-25)37(42)41-35(38(43)44-4)24-31-19-20-36(46-31)26-11-7-8-12-26/h13-20,22-23,25-26,35H,5-12,21,24H2,1-4H3,(H,41,42)/t35-/m0/s1
InChIKeyNQNSWPPOBOXIPC-DHUJRADRSA-N
XLogP9.29
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.87
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoate (CID 11956168) is methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoate is COC(=O)[C@H](Cc1ccc(C2CCCC2)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-cyclopentylthiophen-2-yl)propanoate?
The InChIKey is NQNSWPPOBOXIPC-DHUJRADRSA-N. The full InChI is InChI=1S/C39H46N2O4S/c1-39(2,3)28-14-17-29(18-15-28)45-30-16-13-27-22-34(40-33(32(27)23-30)21-25-9-5-6-10-25)37(42)41-35(38(43)44-4)24-31-19-20-36(46-31)26-11-7-8-12-26/h13-20,22-23,25-26,35H,5-12,21,24H2,1-4H3,(H,41,42)/t35-/m0/s1.
What are the key properties of methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoate?
methyl (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-cyclopentylthiophen-2-yl)propanoate has a molecular weight of 638.87 g/mol, XLogP of 9.29, 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-cyclopentylthiophen-2-yl)propanoate is sourced from PubChem (CID 11956168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).