3-ethyl-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-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;formic acid

C30H42N4O6S — CID 11157563

About 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-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;formic acid

3-ethyl-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-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;formic acid (PubChem CID 11157563) has the molecular formula C30H42N4O6S and a molecular weight of 586.76 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-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;formic acid.

Molecular Properties

• Compound Name: 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-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;formic acid
• PubChem CID: 11157563
• Molecular Formula: C30H42N4O6S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.28
• IUPAC Name: 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-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;formic acid
• SMILES: CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCCC(C)C)cc31)N(C)S(=O)(=O)CC2.O=CO
• InChI: InChI=1S/C29H40N4O4S.CH2O2/c1-5-33-19-22-12-14-38(36,37)32(4)25-16-23(17-26(33)28(22)25)29(35)31-24(15-21-9-7-6-8-10-21)27(34)18-30-13-11-20(2)3;2-1-3/h6-10,16-17,19-20,24,27,30,34H,5,11-15,18H2,1-4H3,(H,31,35);1H,(H,2,3)/t24-,27+;/m0./s1
• InChIKey: KXNMRCAQALJIPH-LHIMUUITSA-N
• XLogP: 3.02
• TPSA: 140.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-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;formic acid?

The IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-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;formic acid (CID 11157563) is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-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;formic acid.

What is the SMILES notation for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-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;formic acid?

The canonical SMILES for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-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;formic acid is CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCCC(C)C)cc31)N(C)S(=O)(=O)CC2.O=CO.

What is the InChIKey of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-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;formic acid?

The InChIKey is KXNMRCAQALJIPH-LHIMUUITSA-N. The full InChI is InChI=1S/C29H40N4O4S.CH2O2/c1-5-33-19-22-12-14-38(36,37)32(4)25-16-23(17-26(33)28(22)25)29(35)31-24(15-21-9-7-6-8-10-21)27(34)18-30-13-11-20(2)3;2-1-3/h6-10,16-17,19-20,24,27,30,34H,5,11-15,18H2,1-4H3,(H,31,35);1H,(H,2,3)/t24-,27+;/m0./s1.

What are the key properties of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-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;formic acid?

3-ethyl-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-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;formic acid has a molecular weight of 586.76 g/mol, XLogP of 3.02, 11 rotatable bonds, 4 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-(3-methylbutylamino)-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;formic acid is sourced from PubChem (CID 11157563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).