tert-butyl (2R)-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;molecular hydrogen

C48H63N9O7 — CID 160766551

About tert-butyl (2R)-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;molecular hydrogen

tert-butyl (2R)-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;molecular hydrogen (PubChem CID 160766551) has the molecular formula C48H63N9O7 and a molecular weight of 878.09 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;molecular hydrogen
• PubChem CID: 160766551
• Molecular Formula: C48H63N9O7
• Molecular Weight: 878.09 g/mol
• Exact Mass: 877.49
• IUPAC Name: tert-butyl (2R)-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;molecular hydrogen
• SMILES: CC(C)(C)OC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)C(C)(C)c1cnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)[nH]1.[H][H].[H][H]
• InChI: InChI=1S/C48H59N9O7.2H2/c1-47(2,3)64-42(58)37(20-13-14-24-49-46(62)63-30-31-15-7-6-8-16-31)52-43(59)48(4,5)40-29-51-41(55-40)38(27-32-28-50-35-18-10-9-17-34(32)35)54-44(60)56-25-22-33(23-26-56)57-39-21-12-11-19-36(39)53-45(57)61;;/h6-12,15-19,21,28-29,33,37-38,50H,13-14,20,22-27,30H2,1-5H3,(H,49,62)(H,51,55)(H,52,59)(H,53,61)(H,54,60);2*1H/t37-,38-;;/m1../s1
• InChIKey: RYTHJYURKQKMTE-SDTBVHTDSA-N
• XLogP: 7.56
• TPSA: 208.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.09
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;molecular hydrogen?

The IUPAC name of tert-butyl (2R)-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;molecular hydrogen (CID 160766551) is tert-butyl (2R)-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;molecular hydrogen.

What is the SMILES notation for tert-butyl (2R)-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;molecular hydrogen?

The canonical SMILES for tert-butyl (2R)-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;molecular hydrogen is CC(C)(C)OC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)C(C)(C)c1cnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)[nH]1.[H][H].[H][H].

What is the InChIKey of tert-butyl (2R)-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;molecular hydrogen?

The InChIKey is RYTHJYURKQKMTE-SDTBVHTDSA-N. The full InChI is InChI=1S/C48H59N9O7.2H2/c1-47(2,3)64-42(58)37(20-13-14-24-49-46(62)63-30-31-15-7-6-8-16-31)52-43(59)48(4,5)40-29-51-41(55-40)38(27-32-28-50-35-18-10-9-17-34(32)35)54-44(60)56-25-22-33(23-26-56)57-39-21-12-11-19-36(39)53-45(57)61;;/h6-12,15-19,21,28-29,33,37-38,50H,13-14,20,22-27,30H2,1-5H3,(H,49,62)(H,51,55)(H,52,59)(H,53,61)(H,54,60);2*1H/t37-,38-;;/m1../s1.

What are the key properties of tert-butyl (2R)-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;molecular hydrogen?

tert-butyl (2R)-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;molecular hydrogen has a molecular weight of 878.09 g/mol, XLogP of 7.56, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;molecular hydrogen is sourced from PubChem (CID 160766551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).