2-[[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

C23H27N5O2S2 — CID 93072018

About 2-[[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

2-[[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (PubChem CID 93072018) has the molecular formula C23H27N5O2S2 and a molecular weight of 469.64 g/mol. Its IUPAC name is 2-[[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
• PubChem CID: 93072018
• Molecular Formula: C23H27N5O2S2
• Molecular Weight: 469.64 g/mol
• Exact Mass: 469.16
• IUPAC Name: 2-[[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
• SMILES: CC(C)Cn1c(=O)c2sccc2n2c(SCC(=O)N[C@H](C)CCc3ccccc3)nnc12
• InChI: InChI=1S/C23H27N5O2S2/c1-15(2)13-27-21(30)20-18(11-12-31-20)28-22(27)25-26-23(28)32-14-19(29)24-16(3)9-10-17-7-5-4-6-8-17/h4-8,11-12,15-16H,9-10,13-14H2,1-3H3,(H,24,29)/t16-/m1/s1
• InChIKey: CBZJXDWLTHNBBP-MRXNPFEDSA-N
• XLogP: 3.99
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.64
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-[[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (CID 93072018) is 2-[[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-[[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-[[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is CC(C)Cn1c(=O)c2sccc2n2c(SCC(=O)N[C@H](C)CCc3ccccc3)nnc12.

What is the InChIKey of 2-[[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?

The InChIKey is CBZJXDWLTHNBBP-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N5O2S2/c1-15(2)13-27-21(30)20-18(11-12-31-20)28-22(27)25-26-23(28)32-14-19(29)24-16(3)9-10-17-7-5-4-6-8-17/h4-8,11-12,15-16H,9-10,13-14H2,1-3H3,(H,24,29)/t16-/m1/s1.

What are the key properties of 2-[[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?

2-[[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide has a molecular weight of 469.64 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 93072018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).