bis(2-amino-N-(3-hydroxypropyl)-8-[4-(2-oxopropyl)phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide);2-amino-8-[3-(2-oxopropyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;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;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate

C164H200N18O20 — CID 159482900

IUPACbis(2-amino-N-(3-hydroxypropyl)-8-[4-(2-oxopropyl)phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide);2-amino-8-[3-(2-oxopropyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;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;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(CC(C)=O)c3)cc2N=C(N)C1.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(C)=O)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(C)=O)cc3)cc2N=C(N)C1
InChIInChI=1S/C29H35N3O4.C29H37N3O4.C28H35N3O4.2C26H31N3O3.C26H31N3O2/c1-2-12-32(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;2*1-3-11-29(12-4-13-30)26(32)23-15-22-10-9-21(16-24(22)28-25(27)17-23)20-7-5-19(6-8-20)14-18(2)31;1-4-11-29(12-5-2)26(31)23-15-22-10-9-21(16-24(22)28-25(27)17-23)20-8-6-7-19(14-20)13-18(3)30/h6-11,16-17,21,33H,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);2*5-10,15-16,30H,3-4,11-14,17H2,1-2H3,(H2,27,28);6-10,14-16H,4-5,11-13,17H2,1-3H3,(H2,27,28)
InChIKeyLXFMMQRLXQBBAX-UHFFFAOYSA-N
MW2743.51 g/mol
LogP25.66
Rot. Bonds58

About bis(2-amino-N-(3-hydroxypropyl)-8-[4-(2-oxopropyl)phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide);2-amino-8-[3-(2-oxopropyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;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;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate

bis(2-amino-N-(3-hydroxypropyl)-8-[4-(2-oxopropyl)phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide);2-amino-8-[3-(2-oxopropyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;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;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate (PubChem CID 159482900) has the molecular formula C164H200N18O20 and a molecular weight of 2743.51 g/mol. Its IUPAC name is bis(2-amino-N-(3-hydroxypropyl)-8-[4-(2-oxopropyl)phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide);2-amino-8-[3-(2-oxopropyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;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;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate.

Molecular Properties

Compound Namebis(2-amino-N-(3-hydroxypropyl)-8-[4-(2-oxopropyl)phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide);2-amino-8-[3-(2-oxopropyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;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;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
PubChem CID159482900
Molecular FormulaC164H200N18O20
Molecular Weight2743.51 g/mol
Exact Mass2741.52
IUPAC Namebis(2-amino-N-(3-hydroxypropyl)-8-[4-(2-oxopropyl)phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide);2-amino-8-[3-(2-oxopropyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;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;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(CC(C)=O)c3)cc2N=C(N)C1.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(C)=O)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(C)=O)cc3)cc2N=C(N)C1
InChIInChI=1S/C29H35N3O4.C29H37N3O4.C28H35N3O4.2C26H31N3O3.C26H31N3O2/c1-2-12-32(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;2*1-3-11-29(12-4-13-30)26(32)23-15-22-10-9-21(16-24(22)28-25(27)17-23)20-7-5-19(6-8-20)14-18(2)31;1-4-11-29(12-5-2)26(31)23-15-22-10-9-21(16-24(22)28-25(27)17-23)20-8-6-7-19(14-20)13-18(3)30/h6-11,16-17,21,33H,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);2*5-10,15-16,30H,3-4,11-14,17H2,1-2H3,(H2,27,28);6-10,14-16H,4-5,11-13,17H2,1-3H3,(H2,27,28)
InChIKeyLXFMMQRLXQBBAX-UHFFFAOYSA-N
XLogP25.66
TPSA583.40 Ų
H-Bond Donors11
H-Bond Acceptors32
Rotatable Bonds58
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002743.51
LogP ≤ 525.66
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze bis(2-amino-N-(3-hydroxypropyl)-8-[4-(2-oxopropyl)phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide);2-amino-8-[3-(2-oxopropyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;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;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-amino-N-(3-hydroxypropyl)-8-[4-(2-oxopropyl)phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide);2-amino-8-[3-(2-oxopropyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;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;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The IUPAC name of bis(2-amino-N-(3-hydroxypropyl)-8-[4-(2-oxopropyl)phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide);2-amino-8-[3-(2-oxopropyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;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;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate (CID 159482900) is bis(2-amino-N-(3-hydroxypropyl)-8-[4-(2-oxopropyl)phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide);2-amino-8-[3-(2-oxopropyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;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;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 bis(2-amino-N-(3-hydroxypropyl)-8-[4-(2-oxopropyl)phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide);2-amino-8-[3-(2-oxopropyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;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;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The canonical SMILES for bis(2-amino-N-(3-hydroxypropyl)-8-[4-(2-oxopropyl)phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide);2-amino-8-[3-(2-oxopropyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;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;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate is CCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(CC(C)=O)c3)cc2N=C(N)C1.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(C)=O)cc3)cc2N=C(N)C1.CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(C)=O)cc3)cc2N=C(N)C1.
What is the InChIKey of bis(2-amino-N-(3-hydroxypropyl)-8-[4-(2-oxopropyl)phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide);2-amino-8-[3-(2-oxopropyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;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;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The InChIKey is LXFMMQRLXQBBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4.C29H37N3O4.C28H35N3O4.2C26H31N3O3.C26H31N3O2/c1-2-12-32(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;2*1-3-11-29(12-4-13-30)26(32)23-15-22-10-9-21(16-24(22)28-25(27)17-23)20-7-5-19(6-8-20)14-18(2)31;1-4-11-29(12-5-2)26(31)23-15-22-10-9-21(16-24(22)28-25(27)17-23)20-8-6-7-19(14-20)13-18(3)30/h6-11,16-17,21,33H,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);2*5-10,15-16,30H,3-4,11-14,17H2,1-2H3,(H2,27,28);6-10,14-16H,4-5,11-13,17H2,1-3H3,(H2,27,28).
What are the key properties of bis(2-amino-N-(3-hydroxypropyl)-8-[4-(2-oxopropyl)phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide);2-amino-8-[3-(2-oxopropyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;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;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
bis(2-amino-N-(3-hydroxypropyl)-8-[4-(2-oxopropyl)phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide);2-amino-8-[3-(2-oxopropyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;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;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate has a molecular weight of 2743.51 g/mol, XLogP of 25.66, 58 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-N-(3-hydroxypropyl)-8-[4-(2-oxopropyl)phenyl]-N-propyl-3H-1-benzazepine-4-carboxamide);2-amino-8-[3-(2-oxopropyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;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;propan-2-yl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate is sourced from PubChem (CID 159482900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).