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

C148H181N15O20 — CID 162113376

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

benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 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;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate (PubChem CID 162113376) has the molecular formula C148H181N15O20 and a molecular weight of 2490.16 g/mol. Its IUPAC name is benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 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;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 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;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
• PubChem CID: 162113376
• Molecular Formula: C148H181N15O20
• Molecular Weight: 2490.16 g/mol
• Exact Mass: 2488.36
• IUPAC Name: benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 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;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
• SMILES: CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OC(C)C)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC(C)C)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC4CC4)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCc4ccccc4)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CCC(=O)OCC(C)C)cc3)cc2N=C(N)C1
• InChI: InChI=1S/C32H35N3O4.C30H39N3O4.C29H35N3O4.C29H37N3O4.C28H35N3O4/c1-2-15-35(16-6-17-36)32(38)28-19-27-14-13-26(20-29(27)34-30(33)21-28)25-11-9-23(10-12-25)18-31(37)39-22-24-7-4-3-5-8-24;1-4-14-33(15-5-16-34)30(36)26-17-25-12-11-24(18-27(25)32-28(31)19-26)23-9-6-22(7-10-23)8-13-29(35)37-20-21(2)3;1-2-12-32(13-3-14-33)29(35)25-16-24-11-10-23(17-26(24)31-27(30)18-25)22-8-6-20(7-9-22)15-28(34)36-19-21-4-5-21;1-4-12-32(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;1-4-12-31(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/h3-5,7-14,19-20,36H,2,6,15-18,21-22H2,1H3,(H2,33,34);6-7,9-12,17-18,21,34H,4-5,8,13-16,19-20H2,1-3H3,(H2,31,32);6-11,16-17,21,33H,2-5,12-15,18-19H2,1H3,(H2,30,31);6-11,16-17,20,33H,4-5,12-15,18-19H2,1-3H3,(H2,30,31);6-11,16-17,19,32H,4-5,12-15,18H2,1-3H3,(H2,29,30)
• InChIKey: ZGLFYXSRLFUOFM-UHFFFAOYSA-N
• XLogP: 22.90
• TPSA: 526.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 55
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2490.16
LogP ≤ 5	22.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 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;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?

The IUPAC name of benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 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;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate (CID 162113376) is benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 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;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate;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 benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 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;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?

The canonical SMILES for benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 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;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate;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.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC(C)C)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC4CC4)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCc4ccccc4)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CCC(=O)OCC(C)C)cc3)cc2N=C(N)C1.

What is the InChIKey of benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 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;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?

The InChIKey is ZGLFYXSRLFUOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4.C30H39N3O4.C29H35N3O4.C29H37N3O4.C28H35N3O4/c1-2-15-35(16-6-17-36)32(38)28-19-27-14-13-26(20-29(27)34-30(33)21-28)25-11-9-23(10-12-25)18-31(37)39-22-24-7-4-3-5-8-24;1-4-14-33(15-5-16-34)30(36)26-17-25-12-11-24(18-27(25)32-28(31)19-26)23-9-6-22(7-10-23)8-13-29(35)37-20-21(2)3;1-2-12-32(13-3-14-33)29(35)25-16-24-11-10-23(17-26(24)31-27(30)18-25)22-8-6-20(7-9-22)15-28(34)36-19-21-4-5-21;1-4-12-32(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;1-4-12-31(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/h3-5,7-14,19-20,36H,2,6,15-18,21-22H2,1H3,(H2,33,34);6-7,9-12,17-18,21,34H,4-5,8,13-16,19-20H2,1-3H3,(H2,31,32);6-11,16-17,21,33H,2-5,12-15,18-19H2,1H3,(H2,30,31);6-11,16-17,20,33H,4-5,12-15,18-19H2,1-3H3,(H2,30,31);6-11,16-17,19,32H,4-5,12-15,18H2,1-3H3,(H2,29,30).

What are the key properties of benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 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;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?

benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 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;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate has a molecular weight of 2490.16 g/mol, XLogP of 22.90, 55 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate;cyclopropylmethyl 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;2-methylpropyl 3-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]propanoate;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate is sourced from PubChem (CID 162113376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).