3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid

C26H31N3O3 — CID 90348231

IUPAC3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(CCC(=O)O)cc3)cc2N=C(N)C1
InChIInChI=1S/C26H31N3O3/c1-3-13-29(14-4-2)26(32)22-15-21-11-10-20(16-23(21)28-24(27)17-22)19-8-5-18(6-9-19)7-12-25(30)31/h5-6,8-11,15-16H,3-4,7,12-14,17H2,1-2H3,(H2,27,28)(H,30,31)
InChIKeyDMAKYPTXODQFJL-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.80
Rot. Bonds9

About 3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid

3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid (PubChem CID 90348231) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid
PubChem CID90348231
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(CCC(=O)O)cc3)cc2N=C(N)C1
InChIInChI=1S/C26H31N3O3/c1-3-13-29(14-4-2)26(32)22-15-21-11-10-20(16-23(21)28-24(27)17-22)19-8-5-18(6-9-19)7-12-25(30)31/h5-6,8-11,15-16H,3-4,7,12-14,17H2,1-2H3,(H2,27,28)(H,30,31)
InChIKeyDMAKYPTXODQFJL-UHFFFAOYSA-N
XLogP4.80
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid (CID 90348231) is 3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(CCC(=O)O)cc3)cc2N=C(N)C1.
What is the InChIKey of 3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid?
The InChIKey is DMAKYPTXODQFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-3-13-29(14-4-2)26(32)22-15-21-11-10-20(16-23(21)28-24(27)17-22)19-8-5-18(6-9-19)7-12-25(30)31/h5-6,8-11,15-16H,3-4,7,12-14,17H2,1-2H3,(H2,27,28)(H,30,31).
What are the key properties of 3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid?
3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid has a molecular weight of 433.55 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid is sourced from PubChem (CID 90348231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).