benzyl 4-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]amino]butanoate

C35H40N4O4 — CID 50943870

IUPACbenzyl 4-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]amino]butanoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)NCCCC(=O)OCc4ccccc4)cc3)cc2N=C(N)C1
InChIInChI=1S/C35H40N4O4/c1-3-19-39(20-4-2)35(42)30-21-29-17-16-28(22-31(29)38-32(36)23-30)26-12-14-27(15-13-26)34(41)37-18-8-11-33(40)43-24-25-9-6-5-7-10-25/h5-7,9-10,12-17,21-22H,3-4,8,11,18-20,23-24H2,1-2H3,(H2,36,38)(H,37,41)
InChIKeyIGXFVBIOGWIWNI-UHFFFAOYSA-N
MW580.73 g/mol
LogP6.03
Rot. Bonds13

About benzyl 4-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]amino]butanoate

benzyl 4-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]amino]butanoate (PubChem CID 50943870) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is benzyl 4-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl 4-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]amino]butanoate
PubChem CID50943870
Molecular FormulaC35H40N4O4
Molecular Weight580.73 g/mol
Exact Mass580.30
IUPAC Namebenzyl 4-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]amino]butanoate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)NCCCC(=O)OCc4ccccc4)cc3)cc2N=C(N)C1
InChIInChI=1S/C35H40N4O4/c1-3-19-39(20-4-2)35(42)30-21-29-17-16-28(22-31(29)38-32(36)23-30)26-12-14-27(15-13-26)34(41)37-18-8-11-33(40)43-24-25-9-6-5-7-10-25/h5-7,9-10,12-17,21-22H,3-4,8,11,18-20,23-24H2,1-2H3,(H2,36,38)(H,37,41)
InChIKeyIGXFVBIOGWIWNI-UHFFFAOYSA-N
XLogP6.03
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 56.03
H-Bond Donors ≤ 52
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 4-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]amino]butanoate?
The IUPAC name of benzyl 4-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]amino]butanoate (CID 50943870) is benzyl 4-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]amino]butanoate.
What is the SMILES notation for benzyl 4-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]amino]butanoate?
The canonical SMILES for benzyl 4-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]amino]butanoate is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)NCCCC(=O)OCc4ccccc4)cc3)cc2N=C(N)C1.
What is the InChIKey of benzyl 4-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]amino]butanoate?
The InChIKey is IGXFVBIOGWIWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-3-19-39(20-4-2)35(42)30-21-29-17-16-28(22-31(29)38-32(36)23-30)26-12-14-27(15-13-26)34(41)37-18-8-11-33(40)43-24-25-9-6-5-7-10-25/h5-7,9-10,12-17,21-22H,3-4,8,11,18-20,23-24H2,1-2H3,(H2,36,38)(H,37,41).
What are the key properties of benzyl 4-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]amino]butanoate?
benzyl 4-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]amino]butanoate has a molecular weight of 580.73 g/mol, XLogP of 6.03, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]benzoyl]amino]butanoate is sourced from PubChem (CID 50943870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).