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

C30H29N3O3S — CID 92724711

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

methyl 3-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate (PubChem CID 92724711) has the molecular formula C30H29N3O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is methyl 3-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
• PubChem CID: 92724711
• Molecular Formula: C30H29N3O3S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.19
• IUPAC Name: methyl 3-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
• SMILES: COC(=O)c1cccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2c2ccc(C)cc2)c1
• InChI: InChI=1S/C30H29N3O3S/c1-19-12-14-20(15-13-19)27-25-10-6-16-32(25)28-24(23-9-3-4-11-26(23)37-28)18-33(27)30(35)31-22-8-5-7-21(17-22)29(34)36-2/h5-8,10,12-17,27H,3-4,9,11,18H2,1-2H3,(H,31,35)/t27-/m0/s1
• InChIKey: SXYNSWBOVAQAFG-MHZLTWQESA-N
• XLogP: 6.65
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?

The IUPAC name of methyl 3-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate (CID 92724711) is methyl 3-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 3-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?

The canonical SMILES for methyl 3-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2c2ccc(C)cc2)c1.

What is the InChIKey of methyl 3-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?

The InChIKey is SXYNSWBOVAQAFG-MHZLTWQESA-N. The full InChI is InChI=1S/C30H29N3O3S/c1-19-12-14-20(15-13-19)27-25-10-6-16-32(25)28-24(23-9-3-4-11-26(23)37-28)18-33(27)30(35)31-22-8-5-7-21(17-22)29(34)36-2/h5-8,10,12-17,27H,3-4,9,11,18H2,1-2H3,(H,31,35)/t27-/m0/s1.

What are the key properties of methyl 3-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate?

methyl 3-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate has a molecular weight of 511.65 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate is sourced from PubChem (CID 92724711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).