methyl N-[(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]carbamate

C34H40N6O3 — CID 123779714

About methyl N-[(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]carbamate

methyl N-[(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]carbamate (PubChem CID 123779714) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is methyl N-[(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]carbamate.

Molecular Properties

• Compound Name: methyl N-[(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]carbamate
• PubChem CID: 123779714
• Molecular Formula: C34H40N6O3
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.32
• IUPAC Name: methyl N-[(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]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc4cc(-c5ccc(N)c(N)c5)ccc4c3)[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C
• InChI: InChI=1S/C34H40N6O3/c1-19(2)31(39-34(42)43-3)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,39,42)/t25-,29-,30-,31-/m0/s1
• InChIKey: VRJHTAMVFGCTEK-OVOJMXFRSA-N
• XLogP: 6.27
• TPSA: 139.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(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]carbamate?

The IUPAC name of methyl N-[(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]carbamate (CID 123779714) is methyl N-[(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]carbamate.

What is the SMILES notation for methyl N-[(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]carbamate?

The canonical SMILES for methyl N-[(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]carbamate is COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc4cc(-c5ccc(N)c(N)c5)ccc4c3)[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C.

What is the InChIKey of methyl N-[(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]carbamate?

The InChIKey is VRJHTAMVFGCTEK-OVOJMXFRSA-N. The full InChI is InChI=1S/C34H40N6O3/c1-19(2)31(39-34(42)43-3)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,39,42)/t25-,29-,30-,31-/m0/s1.

What are the key properties of methyl N-[(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]carbamate?

methyl N-[(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]carbamate has a molecular weight of 580.73 g/mol, XLogP of 6.27, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(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]carbamate is sourced from PubChem (CID 123779714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).