3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2-methylbut-3-yn-2-ylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide

C29H36N4O4S — CID 11753540

About 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2-methylbut-3-yn-2-ylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide

3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2-methylbut-3-yn-2-ylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide (PubChem CID 11753540) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2-methylbut-3-yn-2-ylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2-methylbut-3-yn-2-ylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
• PubChem CID: 11753540
• Molecular Formula: C29H36N4O4S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.25
• IUPAC Name: 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2-methylbut-3-yn-2-ylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
• SMILES: C#CC(C)(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
• InChI: InChI=1S/C29H36N4O4S/c1-6-29(3,4)30-18-26(34)23(15-20-11-9-8-10-12-20)31-28(35)22-16-24-27-21(13-14-38(36,37)32(24)5)19-33(7-2)25(27)17-22/h1,8-12,16-17,19,23,26,30,34H,7,13-15,18H2,2-5H3,(H,31,35)/t23-,26+/m0/s1
• InChIKey: BTVCBLMHYFUYFG-JYFHCDHNSA-N
• XLogP: 2.69
• TPSA: 103.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2-methylbut-3-yn-2-ylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?

The IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2-methylbut-3-yn-2-ylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide (CID 11753540) is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2-methylbut-3-yn-2-ylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide.

What is the SMILES notation for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2-methylbut-3-yn-2-ylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?

The canonical SMILES for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2-methylbut-3-yn-2-ylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide is C#CC(C)(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C.

What is the InChIKey of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2-methylbut-3-yn-2-ylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?

The InChIKey is BTVCBLMHYFUYFG-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-6-29(3,4)30-18-26(34)23(15-20-11-9-8-10-12-20)31-28(35)22-16-24-27-21(13-14-38(36,37)32(24)5)19-33(7-2)25(27)17-22/h1,8-12,16-17,19,23,26,30,34H,7,13-15,18H2,2-5H3,(H,31,35)/t23-,26+/m0/s1.

What are the key properties of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2-methylbut-3-yn-2-ylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?

3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2-methylbut-3-yn-2-ylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide has a molecular weight of 536.70 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2-methylbut-3-yn-2-ylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 11753540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).