(11S)-N-cycloheptyl-4-ethyl-10-[(2S)-4-(furan-2-yl)butan-2-yl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C28H37N3O3S — CID 92737459

About (11S)-N-cycloheptyl-4-ethyl-10-[(2S)-4-(furan-2-yl)butan-2-yl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

(11S)-N-cycloheptyl-4-ethyl-10-[(2S)-4-(furan-2-yl)butan-2-yl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 92737459) has the molecular formula C28H37N3O3S and a molecular weight of 495.69 g/mol. Its IUPAC name is (11S)-N-cycloheptyl-4-ethyl-10-[(2S)-4-(furan-2-yl)butan-2-yl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: (11S)-N-cycloheptyl-4-ethyl-10-[(2S)-4-(furan-2-yl)butan-2-yl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 92737459
• Molecular Formula: C28H37N3O3S
• Molecular Weight: 495.69 g/mol
• Exact Mass: 495.26
• IUPAC Name: (11S)-N-cycloheptyl-4-ethyl-10-[(2S)-4-(furan-2-yl)butan-2-yl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CCc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCCC2)N([C@@H](C)CCc2ccco2)C3=O)s1
• InChI: InChI=1S/C28H37N3O3S/c1-4-22-16-23-25(35-22)17-24-26(32)31(19(2)13-14-21-12-9-15-34-21)28(3,18-30(23)24)27(33)29-20-10-7-5-6-8-11-20/h9,12,15-17,19-20H,4-8,10-11,13-14,18H2,1-3H3,(H,29,33)/t19-,28-/m0/s1
• InChIKey: BNGVIELEYXWYQC-VKGTZQKMSA-N
• XLogP: 5.93
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.69
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11S)-N-cycloheptyl-4-ethyl-10-[(2S)-4-(furan-2-yl)butan-2-yl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of (11S)-N-cycloheptyl-4-ethyl-10-[(2S)-4-(furan-2-yl)butan-2-yl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 92737459) is (11S)-N-cycloheptyl-4-ethyl-10-[(2S)-4-(furan-2-yl)butan-2-yl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for (11S)-N-cycloheptyl-4-ethyl-10-[(2S)-4-(furan-2-yl)butan-2-yl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for (11S)-N-cycloheptyl-4-ethyl-10-[(2S)-4-(furan-2-yl)butan-2-yl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCCC2)N([C@@H](C)CCc2ccco2)C3=O)s1.

What is the InChIKey of (11S)-N-cycloheptyl-4-ethyl-10-[(2S)-4-(furan-2-yl)butan-2-yl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is BNGVIELEYXWYQC-VKGTZQKMSA-N. The full InChI is InChI=1S/C28H37N3O3S/c1-4-22-16-23-25(35-22)17-24-26(32)31(19(2)13-14-21-12-9-15-34-21)28(3,18-30(23)24)27(33)29-20-10-7-5-6-8-11-20/h9,12,15-17,19-20H,4-8,10-11,13-14,18H2,1-3H3,(H,29,33)/t19-,28-/m0/s1.

What are the key properties of (11S)-N-cycloheptyl-4-ethyl-10-[(2S)-4-(furan-2-yl)butan-2-yl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

(11S)-N-cycloheptyl-4-ethyl-10-[(2S)-4-(furan-2-yl)butan-2-yl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 495.69 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-N-cycloheptyl-4-ethyl-10-[(2S)-4-(furan-2-yl)butan-2-yl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 92737459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).