2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate

C29H37N3O4 — CID 50943617

IUPAC2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC(C)C)cc3)cc2N=C(N)C1
InChIInChI=1S/C29H37N3O4/c1-4-12-32(13-5-14-33)29(35)25-16-24-11-10-23(17-26(24)31-27(30)18-25)22-8-6-21(7-9-22)15-28(34)36-19-20(2)3/h6-11,16-17,20,33H,4-5,12-15,18-19H2,1-3H3,(H2,30,31)
InChIKeyNCWLQXFOSYNCOA-UHFFFAOYSA-N
MW491.63 g/mol
LogP4.49
Rot. Bonds11

About 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate

2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate (PubChem CID 50943617) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
PubChem CID50943617
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC(C)C)cc3)cc2N=C(N)C1
InChIInChI=1S/C29H37N3O4/c1-4-12-32(13-5-14-33)29(35)25-16-24-11-10-23(17-26(24)31-27(30)18-25)22-8-6-21(7-9-22)15-28(34)36-19-20(2)3/h6-11,16-17,20,33H,4-5,12-15,18-19H2,1-3H3,(H2,30,31)
InChIKeyNCWLQXFOSYNCOA-UHFFFAOYSA-N
XLogP4.49
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The IUPAC name of 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate (CID 50943617) is 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The canonical SMILES for 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate is CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC(C)C)cc3)cc2N=C(N)C1.
What is the InChIKey of 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The InChIKey is NCWLQXFOSYNCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-4-12-32(13-5-14-33)29(35)25-16-24-11-10-23(17-26(24)31-27(30)18-25)22-8-6-21(7-9-22)15-28(34)36-19-20(2)3/h6-11,16-17,20,33H,4-5,12-15,18-19H2,1-3H3,(H2,30,31).
What are the key properties of 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate has a molecular weight of 491.63 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate is sourced from PubChem (CID 50943617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).