N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid

C34H40N4O6S — CID 11467803

About N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid

N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid (PubChem CID 11467803) has the molecular formula C34H40N4O6S and a molecular weight of 632.78 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid
• PubChem CID: 11467803
• Molecular Formula: C34H40N4O6S
• Molecular Weight: 632.78 g/mol
• Exact Mass: 632.27
• IUPAC Name: N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid
• SMILES: CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN[C@H]4CCc5ccccc54)cc13)N(C)S(=O)(=O)CC2.O=CO
• InChI: InChI=1S/C33H38N4O4S.CH2O2/c1-3-23-21-37-15-16-42(40,41)36(2)30-19-25(18-27(23)32(30)37)33(39)35-29(17-22-9-5-4-6-10-22)31(38)20-34-28-14-13-24-11-7-8-12-26(24)28;2-1-3/h4-12,18-19,21,28-29,31,34,38H,3,13-17,20H2,1-2H3,(H,35,39);1H,(H,2,3)/t28-,29-,31+;/m0./s1
• InChIKey: FZIMIHRJHPFUBJ-OZDWXANSSA-N
• XLogP: 3.66
• TPSA: 140.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.78
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid?

The IUPAC name of N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid (CID 11467803) is N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid.

What is the SMILES notation for N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid?

The canonical SMILES for N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid is CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN[C@H]4CCc5ccccc54)cc13)N(C)S(=O)(=O)CC2.O=CO.

What is the InChIKey of N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid?

The InChIKey is FZIMIHRJHPFUBJ-OZDWXANSSA-N. The full InChI is InChI=1S/C33H38N4O4S.CH2O2/c1-3-23-21-37-15-16-42(40,41)36(2)30-19-25(18-27(23)32(30)37)33(39)35-29(17-22-9-5-4-6-10-22)31(38)20-34-28-14-13-24-11-7-8-12-26(24)28;2-1-3/h4-12,18-19,21,28-29,31,34,38H,3,13-17,20H2,1-2H3,(H,35,39);1H,(H,2,3)/t28-,29-,31+;/m0./s1.

What are the key properties of N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid?

N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid has a molecular weight of 632.78 g/mol, XLogP of 3.66, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid is sourced from PubChem (CID 11467803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).