N-[(2S)-4-phenylbutan-2-yl]-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

C24H29N3O3S2 — CID 1387758

About N-[(2S)-4-phenylbutan-2-yl]-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

N-[(2S)-4-phenylbutan-2-yl]-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (PubChem CID 1387758) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is N-[(2S)-4-phenylbutan-2-yl]-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-4-phenylbutan-2-yl]-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
• PubChem CID: 1387758
• Molecular Formula: C24H29N3O3S2
• Molecular Weight: 471.65 g/mol
• Exact Mass: 471.17
• IUPAC Name: N-[(2S)-4-phenylbutan-2-yl]-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
• SMILES: C[C@@H](CCc1ccccc1)NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CC(C)(C)OC3
• InChI: InChI=1S/C24H29N3O3S2/c1-15(10-11-16-8-6-5-7-9-16)25-19(28)14-31-23-26-21-20(22(29)27(23)4)17-12-24(2,3)30-13-18(17)32-21/h5-9,15H,10-14H2,1-4H3,(H,25,28)/t15-/m0/s1
• InChIKey: FIGCDBKDNQQQAB-HNNXBMFYSA-N
• XLogP: 4.08
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.65
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-phenylbutan-2-yl]-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?

The IUPAC name of N-[(2S)-4-phenylbutan-2-yl]-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (CID 1387758) is N-[(2S)-4-phenylbutan-2-yl]-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(2S)-4-phenylbutan-2-yl]-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(2S)-4-phenylbutan-2-yl]-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is C[C@@H](CCc1ccccc1)NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CC(C)(C)OC3.

What is the InChIKey of N-[(2S)-4-phenylbutan-2-yl]-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?

The InChIKey is FIGCDBKDNQQQAB-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-15(10-11-16-8-6-5-7-9-16)25-19(28)14-31-23-26-21-20(22(29)27(23)4)17-12-24(2,3)30-13-18(17)32-21/h5-9,15H,10-14H2,1-4H3,(H,25,28)/t15-/m0/s1.

What are the key properties of N-[(2S)-4-phenylbutan-2-yl]-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?

N-[(2S)-4-phenylbutan-2-yl]-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide has a molecular weight of 471.65 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-phenylbutan-2-yl]-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 1387758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).