2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate

C39H41N3O6 — CID 158838903

IUPAC2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)O)cc3)cc2N=C(N)C1.O=C(OCc1ccccc1)c1ccccc1
InChIInChI=1S/C25H29N3O4.C14H12O2/c1-2-10-28(11-3-12-29)25(32)21-14-20-9-8-19(15-22(20)27-23(26)16-21)18-6-4-17(5-7-18)13-24(30)31;15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h4-9,14-15,29H,2-3,10-13,16H2,1H3,(H2,26,27)(H,30,31);1-10H,11H2
InChIKeyIXZHCPYNNVBPCW-UHFFFAOYSA-N
MW647.77 g/mol
LogP6.42
Rot. Bonds12

About 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate

2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate (PubChem CID 158838903) has the molecular formula C39H41N3O6 and a molecular weight of 647.77 g/mol. Its IUPAC name is 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate.

Molecular Properties

Compound Name2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate
PubChem CID158838903
Molecular FormulaC39H41N3O6
Molecular Weight647.77 g/mol
Exact Mass647.30
IUPAC Name2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)O)cc3)cc2N=C(N)C1.O=C(OCc1ccccc1)c1ccccc1
InChIInChI=1S/C25H29N3O4.C14H12O2/c1-2-10-28(11-3-12-29)25(32)21-14-20-9-8-19(15-22(20)27-23(26)16-21)18-6-4-17(5-7-18)13-24(30)31;15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h4-9,14-15,29H,2-3,10-13,16H2,1H3,(H2,26,27)(H,30,31);1-10H,11H2
InChIKeyIXZHCPYNNVBPCW-UHFFFAOYSA-N
XLogP6.42
TPSA142.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate?
The IUPAC name of 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate (CID 158838903) is 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate.
What is the SMILES notation for 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate?
The canonical SMILES for 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate is CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)O)cc3)cc2N=C(N)C1.O=C(OCc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate?
The InChIKey is IXZHCPYNNVBPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4.C14H12O2/c1-2-10-28(11-3-12-29)25(32)21-14-20-9-8-19(15-22(20)27-23(26)16-21)18-6-4-17(5-7-18)13-24(30)31;15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h4-9,14-15,29H,2-3,10-13,16H2,1H3,(H2,26,27)(H,30,31);1-10H,11H2.
What are the key properties of 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate?
2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate has a molecular weight of 647.77 g/mol, XLogP of 6.42, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate is sourced from PubChem (CID 158838903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).