tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate

C38H50F3N9O6 — CID 155385950

About tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate

tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate (PubChem CID 155385950) has the molecular formula C38H50F3N9O6 and a molecular weight of 785.87 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate
• PubChem CID: 155385950
• Molecular Formula: C38H50F3N9O6
• Molecular Weight: 785.87 g/mol
• Exact Mass: 785.38
• IUPAC Name: tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate
• SMILES: CCCN(CCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(C(=O)NCCNC(=O)C(F)(F)F)CC4)nc3)cc2N=C(N)C1
• InChI: InChI=1S/C38H50F3N9O6/c1-5-16-50(17-6-13-45-36(55)56-37(2,3)4)34(53)27-20-25-7-8-26(21-29(25)48-30(42)22-27)33(52)47-28-9-10-31(46-23-28)49-18-11-24(12-19-49)32(51)43-14-15-44-35(54)38(39,40)41/h7-10,20-21,23-24H,5-6,11-19,22H2,1-4H3,(H2,42,48)(H,43,51)(H,44,54)(H,45,55)(H,47,52)
• InChIKey: CCDLCHSRZCPAIP-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 200.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	785.87
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate (CID 155385950) is tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate is CCCN(CCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(C(=O)NCCNC(=O)C(F)(F)F)CC4)nc3)cc2N=C(N)C1.

What is the InChIKey of tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate?

The InChIKey is CCDLCHSRZCPAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F3N9O6/c1-5-16-50(17-6-13-45-36(55)56-37(2,3)4)34(53)27-20-25-7-8-26(21-29(25)48-30(42)22-27)33(52)47-28-9-10-31(46-23-28)49-18-11-24(12-19-49)32(51)43-14-15-44-35(54)38(39,40)41/h7-10,20-21,23-24H,5-6,11-19,22H2,1-4H3,(H2,42,48)(H,43,51)(H,44,54)(H,45,55)(H,47,52).

What are the key properties of tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate?

tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate has a molecular weight of 785.87 g/mol, XLogP of 4.27, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate is sourced from PubChem (CID 155385950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).