tert-butyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate

C36H51N5O6S — CID 155397022

About tert-butyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate

tert-butyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate (PubChem CID 155397022) has the molecular formula C36H51N5O6S and a molecular weight of 681.90 g/mol. Its IUPAC name is tert-butyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate
• PubChem CID: 155397022
• Molecular Formula: C36H51N5O6S
• Molecular Weight: 681.90 g/mol
• Exact Mass: 681.36
• IUPAC Name: tert-butyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate
• SMILES: CCCN(CCC)C(=O)C1=Cc2c(CCCCNC(=O)OC(C)(C)C)cc(-c3cccc(S(=O)(=O)N4CC(CO)C4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C36H51N5O6S/c1-6-15-40(16-7-2)34(43)29-19-31-27(11-8-9-14-38-35(44)47-36(3,4)5)17-28(20-32(31)39-33(37)21-29)26-12-10-13-30(18-26)48(45,46)41-22-25(23-41)24-42/h10,12-13,17-20,25,42H,6-9,11,14-16,21-24H2,1-5H3,(H2,37,39)(H,38,44)
• InChIKey: VOQBUUIPPAUNJI-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 154.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.90
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
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 N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate (CID 155397022) is tert-butyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate is CCCN(CCC)C(=O)C1=Cc2c(CCCCNC(=O)OC(C)(C)C)cc(-c3cccc(S(=O)(=O)N4CC(CO)C4)c3)cc2N=C(N)C1.

What is the InChIKey of tert-butyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate?

The InChIKey is VOQBUUIPPAUNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N5O6S/c1-6-15-40(16-7-2)34(43)29-19-31-27(11-8-9-14-38-35(44)47-36(3,4)5)17-28(20-32(31)39-33(37)21-29)26-12-10-13-30(18-26)48(45,46)41-22-25(23-41)24-42/h10,12-13,17-20,25,42H,6-9,11,14-16,21-24H2,1-5H3,(H2,37,39)(H,38,44).

What are the key properties of tert-butyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate?

tert-butyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate has a molecular weight of 681.90 g/mol, XLogP of 5.24, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate is sourced from PubChem (CID 155397022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).