[(2S)-1-[(2S,3aS,7aS)-2-[5-[6-(3,4-diaminophenyl)naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C34H40N6O3 — CID 67344586

About [(2S)-1-[(2S,3aS,7aS)-2-[5-[6-(3,4-diaminophenyl)naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S,3aS,7aS)-2-[5-[6-(3,4-diaminophenyl)naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67344586) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is [(2S)-1-[(2S,3aS,7aS)-2-[5-[6-(3,4-diaminophenyl)naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S,3aS,7aS)-2-[5-[6-(3,4-diaminophenyl)naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67344586
• Molecular Formula: C34H40N6O3
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.32
• IUPAC Name: [(2S)-1-[(2S,3aS,7aS)-2-[5-[6-(3,4-diaminophenyl)naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: CC(C)[C@@H](C(=O)N1[C@H](c2ncc(-c3ccc4cc(-c5ccc(N)c(N)c5)ccc4c3)[nH]2)C[C@@H]2CCCC[C@@H]21)N(C)C(=O)O
• InChI: InChI=1S/C34H40N6O3/c1-19(2)31(39(3)34(42)43)33(41)40-29-7-5-4-6-25(29)17-30(40)32-37-18-28(38-32)24-11-10-20-14-21(8-9-22(20)15-24)23-12-13-26(35)27(36)16-23/h8-16,18-19,25,29-31H,4-7,17,35-36H2,1-3H3,(H,37,38)(H,42,43)/t25-,29-,30-,31-/m0/s1
• InChIKey: ILSFAOKWNKVZSZ-OVOJMXFRSA-N
• XLogP: 6.53
• TPSA: 141.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,3aS,7aS)-2-[5-[6-(3,4-diaminophenyl)naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[(2S,3aS,7aS)-2-[5-[6-(3,4-diaminophenyl)naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67344586) is [(2S)-1-[(2S,3aS,7aS)-2-[5-[6-(3,4-diaminophenyl)naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(2S,3aS,7aS)-2-[5-[6-(3,4-diaminophenyl)naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[(2S,3aS,7aS)-2-[5-[6-(3,4-diaminophenyl)naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is CC(C)[C@@H](C(=O)N1[C@H](c2ncc(-c3ccc4cc(-c5ccc(N)c(N)c5)ccc4c3)[nH]2)C[C@@H]2CCCC[C@@H]21)N(C)C(=O)O.

What is the InChIKey of [(2S)-1-[(2S,3aS,7aS)-2-[5-[6-(3,4-diaminophenyl)naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is ILSFAOKWNKVZSZ-OVOJMXFRSA-N. The full InChI is InChI=1S/C34H40N6O3/c1-19(2)31(39(3)34(42)43)33(41)40-29-7-5-4-6-25(29)17-30(40)32-37-18-28(38-32)24-11-10-20-14-21(8-9-22(20)15-24)23-12-13-26(35)27(36)16-23/h8-16,18-19,25,29-31H,4-7,17,35-36H2,1-3H3,(H,37,38)(H,42,43)/t25-,29-,30-,31-/m0/s1.

What are the key properties of [(2S)-1-[(2S,3aS,7aS)-2-[5-[6-(3,4-diaminophenyl)naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[(2S,3aS,7aS)-2-[5-[6-(3,4-diaminophenyl)naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 580.73 g/mol, XLogP of 6.53, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S,3aS,7aS)-2-[5-[6-(3,4-diaminophenyl)naphthalen-2-yl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67344586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).