tert-butyl N-[(5S)-5-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperidin-1-yl)hexyl]carbamate

C44H57Br2N9O6 — CID 87601805

About tert-butyl N-[(5S)-5-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperidin-1-yl)hexyl]carbamate

tert-butyl N-[(5S)-5-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperidin-1-yl)hexyl]carbamate (PubChem CID 87601805) has the molecular formula C44H57Br2N9O6 and a molecular weight of 967.80 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperidin-1-yl)hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-5-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperidin-1-yl)hexyl]carbamate
• PubChem CID: 87601805
• Molecular Formula: C44H57Br2N9O6
• Molecular Weight: 967.80 g/mol
• Exact Mass: 965.28
• IUPAC Name: tert-butyl N-[(5S)-5-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperidin-1-yl)hexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(N)c(Br)c1)NC(=O)N1CCC(C)(n2c(=O)[nH]c3ccccc32)CC1)C(=O)N1CCC(c2ccncc2)CC1
• InChI: InChI=1S/C44H57Br2N9O6/c1-43(2,3)61-42(60)49-18-8-7-10-34(39(57)53-21-14-30(15-22-53)29-12-19-48-20-13-29)50-38(56)35(27-28-25-31(45)37(47)32(46)26-28)52-40(58)54-23-16-44(4,17-24-54)55-36-11-6-5-9-33(36)51-41(55)59/h5-6,9,11-13,19-20,25-26,30,34-35H,7-8,10,14-18,21-24,27,47H2,1-4H3,(H,49,60)(H,50,56)(H,51,59)(H,52,58)/t34-,35+/m0/s1
• InChIKey: CTNLKFPXHMOSSP-OIDHKYIRSA-N
• XLogP: 6.55
• TPSA: 196.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.80
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperidin-1-yl)hexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-5-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperidin-1-yl)hexyl]carbamate (CID 87601805) is tert-butyl N-[(5S)-5-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperidin-1-yl)hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-5-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperidin-1-yl)hexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-5-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperidin-1-yl)hexyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(N)c(Br)c1)NC(=O)N1CCC(C)(n2c(=O)[nH]c3ccccc32)CC1)C(=O)N1CCC(c2ccncc2)CC1.

What is the InChIKey of tert-butyl N-[(5S)-5-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperidin-1-yl)hexyl]carbamate?

The InChIKey is CTNLKFPXHMOSSP-OIDHKYIRSA-N. The full InChI is InChI=1S/C44H57Br2N9O6/c1-43(2,3)61-42(60)49-18-8-7-10-34(39(57)53-21-14-30(15-22-53)29-12-19-48-20-13-29)50-38(56)35(27-28-25-31(45)37(47)32(46)26-28)52-40(58)54-23-16-44(4,17-24-54)55-36-11-6-5-9-33(36)51-41(55)59/h5-6,9,11-13,19-20,25-26,30,34-35H,7-8,10,14-18,21-24,27,47H2,1-4H3,(H,49,60)(H,50,56)(H,51,59)(H,52,58)/t34-,35+/m0/s1.

What are the key properties of tert-butyl N-[(5S)-5-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperidin-1-yl)hexyl]carbamate?

tert-butyl N-[(5S)-5-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperidin-1-yl)hexyl]carbamate has a molecular weight of 967.80 g/mol, XLogP of 6.55, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-5-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-methyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperidin-1-yl)hexyl]carbamate is sourced from PubChem (CID 87601805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).