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

C28H35N3O4 — CID 50943697

IUPACpropan-2-yl 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)OC(C)C)cc3)cc2N=C(N)C1
InChIInChI=1S/C28H35N3O4/c1-4-12-31(13-5-14-32)28(34)24-16-23-11-10-22(17-25(23)30-26(29)18-24)21-8-6-20(7-9-21)15-27(33)35-19(2)3/h6-11,16-17,19,32H,4-5,12-15,18H2,1-3H3,(H2,29,30)
InChIKeyCOBJOPYCHHEPQD-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.24
Rot. Bonds10

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

propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate (PubChem CID 50943697) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
PubChem CID50943697
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Namepropan-2-yl 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)OC(C)C)cc3)cc2N=C(N)C1
InChIInChI=1S/C28H35N3O4/c1-4-12-31(13-5-14-32)28(34)24-16-23-11-10-22(17-25(23)30-26(29)18-24)21-8-6-20(7-9-21)15-27(33)35-19(2)3/h6-11,16-17,19,32H,4-5,12-15,18H2,1-3H3,(H2,29,30)
InChIKeyCOBJOPYCHHEPQD-UHFFFAOYSA-N
XLogP4.24
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The IUPAC name of propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate (CID 50943697) is propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The canonical SMILES for propan-2-yl 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)OC(C)C)cc3)cc2N=C(N)C1.
What is the InChIKey of propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The InChIKey is COBJOPYCHHEPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-4-12-31(13-5-14-32)28(34)24-16-23-11-10-22(17-25(23)30-26(29)18-24)21-8-6-20(7-9-21)15-27(33)35-19(2)3/h6-11,16-17,19,32H,4-5,12-15,18H2,1-3H3,(H2,29,30).
What are the key properties of propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate has a molecular weight of 477.61 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate is sourced from PubChem (CID 50943697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).