tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate

C32H37N5O5 — CID 18329654

About tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate (PubChem CID 18329654) has the molecular formula C32H37N5O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 18329654
• Molecular Formula: C32H37N5O5
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.28
• IUPAC Name: tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate
• SMILES: CCOC(=O)NC(=O)N(Cc1ccc2ccc(C#N)cc2c1)c1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C32H37N5O5/c1-5-41-30(39)34-29(38)37(22-24-8-10-25-9-7-23(21-33)19-26(25)20-24)28-13-11-27(12-14-28)35-15-6-16-36(18-17-35)31(40)42-32(2,3)4/h7-14,19-20H,5-6,15-18,22H2,1-4H3,(H,34,38,39)
• InChIKey: UVQIZZSACRTXJM-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 115.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate (CID 18329654) is tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate is CCOC(=O)NC(=O)N(Cc1ccc2ccc(C#N)cc2c1)c1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1.

What is the InChIKey of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate?

The InChIKey is UVQIZZSACRTXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5/c1-5-41-30(39)34-29(38)37(22-24-8-10-25-9-7-23(21-33)19-26(25)20-24)28-13-11-27(12-14-28)35-15-6-16-36(18-17-35)31(40)42-32(2,3)4/h7-14,19-20H,5-6,15-18,22H2,1-4H3,(H,34,38,39).

What are the key properties of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate?

tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate has a molecular weight of 571.68 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 18329654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).