N-[(2S,3R)-4-(2-tert-butylsulfanylethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide;formic acid

C31H44N4O6S2 — CID 11273648

About N-[(2S,3R)-4-(2-tert-butylsulfanylethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide;formic acid

N-[(2S,3R)-4-(2-tert-butylsulfanylethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide;formic acid (PubChem CID 11273648) has the molecular formula C31H44N4O6S2 and a molecular weight of 632.85 g/mol. Its IUPAC name is N-[(2S,3R)-4-(2-tert-butylsulfanylethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-(2-tert-butylsulfanylethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide;formic acid
• PubChem CID: 11273648
• Molecular Formula: C31H44N4O6S2
• Molecular Weight: 632.85 g/mol
• Exact Mass: 632.27
• IUPAC Name: N-[(2S,3R)-4-(2-tert-butylsulfanylethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-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)CNCCSC(C)(C)C)cc31)N(C)S(=O)(=O)CC2.O=CO
• InChI: InChI=1S/C30H42N4O4S2.CH2O2/c1-6-34-20-22-12-15-40(37,38)33(5)25-17-23(18-26(34)28(22)25)29(36)32-24(16-21-10-8-7-9-11-21)27(35)19-31-13-14-39-30(2,3)4;2-1-3/h7-11,17-18,20,24,27,31,35H,6,12-16,19H2,1-5H3,(H,32,36);1H,(H,2,3)/t24-,27+;/m0./s1
• InChIKey: GCCMYIJFIHHPRR-LHIMUUITSA-N
• XLogP: 3.51
• TPSA: 140.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.85
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 N-[(2S,3R)-4-(2-tert-butylsulfanylethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide;formic acid?

The IUPAC name of N-[(2S,3R)-4-(2-tert-butylsulfanylethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide;formic acid (CID 11273648) is N-[(2S,3R)-4-(2-tert-butylsulfanylethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-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 N-[(2S,3R)-4-(2-tert-butylsulfanylethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide;formic acid?

The canonical SMILES for N-[(2S,3R)-4-(2-tert-butylsulfanylethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-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)CNCCSC(C)(C)C)cc31)N(C)S(=O)(=O)CC2.O=CO.

What is the InChIKey of N-[(2S,3R)-4-(2-tert-butylsulfanylethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide;formic acid?

The InChIKey is GCCMYIJFIHHPRR-LHIMUUITSA-N. The full InChI is InChI=1S/C30H42N4O4S2.CH2O2/c1-6-34-20-22-12-15-40(37,38)33(5)25-17-23(18-26(34)28(22)25)29(36)32-24(16-21-10-8-7-9-11-21)27(35)19-31-13-14-39-30(2,3)4;2-1-3/h7-11,17-18,20,24,27,31,35H,6,12-16,19H2,1-5H3,(H,32,36);1H,(H,2,3)/t24-,27+;/m0./s1.

What are the key properties of N-[(2S,3R)-4-(2-tert-butylsulfanylethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide;formic acid?

N-[(2S,3R)-4-(2-tert-butylsulfanylethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-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 632.85 g/mol, XLogP of 3.51, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-(2-tert-butylsulfanylethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-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 11273648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).