methyl 3-[[(7R)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]propanoate

C26H29N3O3S2 — CID 92873212

IUPACmethyl 3-[[(7R)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C26H29N3O3S2/c1-32-23(30)13-14-27-26(31)29-16-20-19-6-3-4-8-22(19)34-25(20)28-15-5-7-21(28)24(29)17-9-11-18(33-2)12-10-17/h5,7,9-12,15,24H,3-4,6,8,13-14,16H2,1-2H3,(H,27,31)/t24-/m1/s1
InChIKeyAIEHUMJYBFGAIZ-XMMPIXPASA-N
MW495.67 g/mol
LogP5.32
Rot. Bonds5

About methyl 3-[[(7R)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]propanoate

methyl 3-[[(7R)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]propanoate (PubChem CID 92873212) has the molecular formula C26H29N3O3S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is methyl 3-[[(7R)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(7R)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]propanoate
PubChem CID92873212
Molecular FormulaC26H29N3O3S2
Molecular Weight495.67 g/mol
Exact Mass495.17
IUPAC Namemethyl 3-[[(7R)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C26H29N3O3S2/c1-32-23(30)13-14-27-26(31)29-16-20-19-6-3-4-8-22(19)34-25(20)28-15-5-7-21(28)24(29)17-9-11-18(33-2)12-10-17/h5,7,9-12,15,24H,3-4,6,8,13-14,16H2,1-2H3,(H,27,31)/t24-/m1/s1
InChIKeyAIEHUMJYBFGAIZ-XMMPIXPASA-N
XLogP5.32
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(7R)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]propanoate with MolForge

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Related Compounds

7-(4-methoxyphenyl)-N-propyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948032
(7S)-N-(2,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 98220532
7-(4-methoxyphenyl)-N-(3-methoxypropyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948030
7-(4-methoxyphenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948031
(7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724678
N-(2,4-difluorophenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340330
(7S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749665
(7R)-7-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724582
7-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 50792489
7-(3-fluorophenyl)-N-propyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948057
(7R)-7-(4-fluorophenyl)-N-(2-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92716458
7-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948039

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(7R)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(7R)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]propanoate (CID 92873212) is methyl 3-[[(7R)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(7R)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(7R)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]propanoate is COC(=O)CCNC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1ccc(SC)cc1.
What is the InChIKey of methyl 3-[[(7R)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]propanoate?
The InChIKey is AIEHUMJYBFGAIZ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29N3O3S2/c1-32-23(30)13-14-27-26(31)29-16-20-19-6-3-4-8-22(19)34-25(20)28-15-5-7-21(28)24(29)17-9-11-18(33-2)12-10-17/h5,7,9-12,15,24H,3-4,6,8,13-14,16H2,1-2H3,(H,27,31)/t24-/m1/s1.
What are the key properties of methyl 3-[[(7R)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]propanoate?
methyl 3-[[(7R)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]propanoate has a molecular weight of 495.67 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(7R)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]propanoate is sourced from PubChem (CID 92873212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).