benzyl 6-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]-6-oxohexanoate

C36H41N3O4 — CID 58228521

IUPACbenzyl 6-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]-6-oxohexanoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)CCCCC(=O)OCc4ccccc4)cc3)cc2N=C(N)C1
InChIInChI=1S/C36H41N3O4/c1-3-20-39(21-4-2)36(42)31-22-30-19-18-29(23-32(30)38-34(37)24-31)27-14-16-28(17-15-27)33(40)12-8-9-13-35(41)43-25-26-10-6-5-7-11-26/h5-7,10-11,14-19,22-23H,3-4,8-9,12-13,20-21,24-25H2,1-2H3,(H2,37,38)
InChIKeyWOJFOSOQWXLGJS-UHFFFAOYSA-N
MW579.74 g/mol
LogP7.26
Rot. Bonds14

About benzyl 6-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]-6-oxohexanoate

benzyl 6-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]-6-oxohexanoate (PubChem CID 58228521) has the molecular formula C36H41N3O4 and a molecular weight of 579.74 g/mol. Its IUPAC name is benzyl 6-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]-6-oxohexanoate.

Molecular Properties

Compound Namebenzyl 6-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]-6-oxohexanoate
PubChem CID58228521
Molecular FormulaC36H41N3O4
Molecular Weight579.74 g/mol
Exact Mass579.31
IUPAC Namebenzyl 6-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]-6-oxohexanoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)CCCCC(=O)OCc4ccccc4)cc3)cc2N=C(N)C1
InChIInChI=1S/C36H41N3O4/c1-3-20-39(21-4-2)36(42)31-22-30-19-18-29(23-32(30)38-34(37)24-31)27-14-16-28(17-15-27)33(40)12-8-9-13-35(41)43-25-26-10-6-5-7-11-26/h5-7,10-11,14-19,22-23H,3-4,8-9,12-13,20-21,24-25H2,1-2H3,(H2,37,38)
InChIKeyWOJFOSOQWXLGJS-UHFFFAOYSA-N
XLogP7.26
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]-6-oxohexanoate?
The IUPAC name of benzyl 6-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]-6-oxohexanoate (CID 58228521) is benzyl 6-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]-6-oxohexanoate.
What is the SMILES notation for benzyl 6-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]-6-oxohexanoate?
The canonical SMILES for benzyl 6-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]-6-oxohexanoate is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)CCCCC(=O)OCc4ccccc4)cc3)cc2N=C(N)C1.
What is the InChIKey of benzyl 6-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]-6-oxohexanoate?
The InChIKey is WOJFOSOQWXLGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O4/c1-3-20-39(21-4-2)36(42)31-22-30-19-18-29(23-32(30)38-34(37)24-31)27-14-16-28(17-15-27)33(40)12-8-9-13-35(41)43-25-26-10-6-5-7-11-26/h5-7,10-11,14-19,22-23H,3-4,8-9,12-13,20-21,24-25H2,1-2H3,(H2,37,38).
What are the key properties of benzyl 6-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]-6-oxohexanoate?
benzyl 6-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]-6-oxohexanoate has a molecular weight of 579.74 g/mol, XLogP of 7.26, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]-6-oxohexanoate is sourced from PubChem (CID 58228521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).