3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-9,11,11-trimethyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C30H40N4O3S — CID 91327321

About 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-9,11,11-trimethyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-9,11,11-trimethyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 91327321) has the molecular formula C30H40N4O3S and a molecular weight of 536.74 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-9,11,11-trimethyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-9,11,11-trimethyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• PubChem CID: 91327321
• Molecular Formula: C30H40N4O3S
• Molecular Weight: 536.74 g/mol
• Exact Mass: 536.28
• IUPAC Name: 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-9,11,11-trimethyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• SMILES: CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(C)SC2(C)C
• InChI: InChI=1S/C30H40N4O3S/c1-5-21-19-34-28-24(21)16-22(17-26(28)33(4)38-30(34,2)3)29(36)32-25(15-20-9-7-6-8-10-20)27(35)18-31-23-11-13-37-14-12-23/h6-10,16-17,19,23,25,27,31,35H,5,11-15,18H2,1-4H3,(H,32,36)/t25-,27+/m0/s1
• InChIKey: BSYMTPUPLCTUQF-AHKZPQOWSA-N
• XLogP: 4.46
• TPSA: 78.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.74
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-9,11,11-trimethyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-9,11,11-trimethyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 91327321) is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-9,11,11-trimethyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

What is the SMILES notation for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-9,11,11-trimethyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The canonical SMILES for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-9,11,11-trimethyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(C)SC2(C)C.

What is the InChIKey of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-9,11,11-trimethyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The InChIKey is BSYMTPUPLCTUQF-AHKZPQOWSA-N. The full InChI is InChI=1S/C30H40N4O3S/c1-5-21-19-34-28-24(21)16-22(17-26(28)33(4)38-30(34,2)3)29(36)32-25(15-20-9-7-6-8-10-20)27(35)18-31-23-11-13-37-14-12-23/h6-10,16-17,19,23,25,27,31,35H,5,11-15,18H2,1-4H3,(H,32,36)/t25-,27+/m0/s1.

What are the key properties of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-9,11,11-trimethyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-9,11,11-trimethyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 536.74 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-9,11,11-trimethyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 91327321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).