tert-butyl 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]-1,4-diazepane-1-carboxylate

C44H60N6O6 — CID 123966372

About tert-butyl 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]-1,4-diazepane-1-carboxylate (PubChem CID 123966372) has the molecular formula C44H60N6O6 and a molecular weight of 769.00 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 123966372
• Molecular Formula: C44H60N6O6
• Molecular Weight: 769.00 g/mol
• Exact Mass: 768.46
• IUPAC Name: tert-butyl 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]-1,4-diazepane-1-carboxylate
• SMILES: CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ccc(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C44H60N6O6/c1-44(2,3)56-43(54)50-27-13-26-49(32-33-50)41(52)35-19-21-36(22-20-35)45-25-12-6-9-18-40(51)47(4)30-31-48-28-23-37(24-29-48)55-42(53)46-39-17-11-10-16-38(39)34-14-7-5-8-15-34/h5,7-8,10-11,14-17,19-22,37,45H,6,9,12-13,18,23-33H2,1-4H3,(H,46,53)
• InChIKey: QDMGSFJDNIRMPE-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 123.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.00
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]-1,4-diazepane-1-carboxylate (CID 123966372) is tert-butyl 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]-1,4-diazepane-1-carboxylate is CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNc1ccc(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)cc1.

What is the InChIKey of tert-butyl 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]-1,4-diazepane-1-carboxylate?

The InChIKey is QDMGSFJDNIRMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N6O6/c1-44(2,3)56-43(54)50-27-13-26-49(32-33-50)41(52)35-19-21-36(22-20-35)45-25-12-6-9-18-40(51)47(4)30-31-48-28-23-37(24-29-48)55-42(53)46-39-17-11-10-16-38(39)34-14-7-5-8-15-34/h5,7-8,10-11,14-17,19-22,37,45H,6,9,12-13,18,23-33H2,1-4H3,(H,46,53).

What are the key properties of tert-butyl 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]-1,4-diazepane-1-carboxylate?

tert-butyl 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 769.00 g/mol, XLogP of 7.58, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 123966372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).