2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 2-[8-[[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]acetate;4-(dipropylcarbamoyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3H-1-benzazepine-8-carboxylic acid

C133H162N16O17 — CID 159850351

IUPAC2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 2-[8-[[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]acetate;4-(dipropylcarbamoyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3H-1-benzazepine-8-carboxylic acid
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CCCCCN)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CCCCCN4C(=O)c5ccccc5C4=O)c3)cc2N=C(CC(=O)OC(C)(C)C)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CCCCCN4C(=O)c5ccccc5C4=O)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)O)cc2N=C(CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C43H50N4O6.C37H41N5O4.C29H39N5O2.C24H32N2O5/c1-6-21-46(22-7-2)40(50)32-25-30-19-20-31(27-37(30)44-34(26-32)28-38(48)53-43(3,4)5)39(49)45-33-16-13-15-29(24-33)14-9-8-12-23-47-41(51)35-17-10-11-18-36(35)42(47)52;1-3-18-41(19-4-2)35(44)28-22-26-16-17-27(23-32(26)40-33(38)24-28)34(43)39-29-13-10-12-25(21-29)11-6-5-9-20-42-36(45)30-14-7-8-15-31(30)37(42)46;1-3-15-34(16-4-2)29(36)24-18-22-12-13-23(19-26(22)33-27(31)20-24)28(35)32-25-11-8-10-21(17-25)9-6-5-7-14-30;1-6-10-26(11-7-2)22(28)18-12-16-8-9-17(23(29)30)14-20(16)25-19(13-18)15-21(27)31-24(3,4)5/h10-11,13,15-20,24-25,27H,6-9,12,14,21-23,26,28H2,1-5H3,(H,45,49);7-8,10,12-17,21-23H,3-6,9,11,18-20,24H2,1-2H3,(H2,38,40)(H,39,43);8,10-13,17-19H,3-7,9,14-16,20,30H2,1-2H3,(H2,31,33)(H,32,35);8-9,12,14H,6-7,10-11,13,15H2,1-5H3,(H,29,30)
InChIKeyNPVUGFYPVLSASY-UHFFFAOYSA-N
MW2256.85 g/mol
LogP24.22
Rot. Bonds48

About 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 2-[8-[[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]acetate;4-(dipropylcarbamoyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3H-1-benzazepine-8-carboxylic acid

2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 2-[8-[[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]acetate;4-(dipropylcarbamoyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3H-1-benzazepine-8-carboxylic acid (PubChem CID 159850351) has the molecular formula C133H162N16O17 and a molecular weight of 2256.85 g/mol. Its IUPAC name is 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 2-[8-[[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]acetate;4-(dipropylcarbamoyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3H-1-benzazepine-8-carboxylic acid.

Molecular Properties

Compound Name2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 2-[8-[[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]acetate;4-(dipropylcarbamoyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3H-1-benzazepine-8-carboxylic acid
PubChem CID159850351
Molecular FormulaC133H162N16O17
Molecular Weight2256.85 g/mol
Exact Mass2255.23
IUPAC Name2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 2-[8-[[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]acetate;4-(dipropylcarbamoyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3H-1-benzazepine-8-carboxylic acid
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CCCCCN)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CCCCCN4C(=O)c5ccccc5C4=O)c3)cc2N=C(CC(=O)OC(C)(C)C)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CCCCCN4C(=O)c5ccccc5C4=O)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)O)cc2N=C(CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C43H50N4O6.C37H41N5O4.C29H39N5O2.C24H32N2O5/c1-6-21-46(22-7-2)40(50)32-25-30-19-20-31(27-37(30)44-34(26-32)28-38(48)53-43(3,4)5)39(49)45-33-16-13-15-29(24-33)14-9-8-12-23-47-41(51)35-17-10-11-18-36(35)42(47)52;1-3-18-41(19-4-2)35(44)28-22-26-16-17-27(23-32(26)40-33(38)24-28)34(43)39-29-13-10-12-25(21-29)11-6-5-9-20-42-36(45)30-14-7-8-15-31(30)37(42)46;1-3-15-34(16-4-2)29(36)24-18-22-12-13-23(19-26(22)33-27(31)20-24)28(35)32-25-11-8-10-21(17-25)9-6-5-7-14-30;1-6-10-26(11-7-2)22(28)18-12-16-8-9-17(23(29)30)14-20(16)25-19(13-18)15-21(27)31-24(3,4)5/h10-11,13,15-20,24-25,27H,6-9,12,14,21-23,26,28H2,1-5H3,(H,45,49);7-8,10,12-17,21-23H,3-6,9,11,18-20,24H2,1-2H3,(H2,38,40)(H,39,43);8,10-13,17-19H,3-7,9,14-16,20,30H2,1-2H3,(H2,31,33)(H,32,35);8-9,12,14H,6-7,10-11,13,15H2,1-5H3,(H,29,30)
InChIKeyNPVUGFYPVLSASY-UHFFFAOYSA-N
XLogP24.22
TPSA460.70 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds48
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002256.85
LogP ≤ 524.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 2-[8-[[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]acetate;4-(dipropylcarbamoyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3H-1-benzazepine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 2-[8-[[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]acetate;4-(dipropylcarbamoyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3H-1-benzazepine-8-carboxylic acid?
The IUPAC name of 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 2-[8-[[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]acetate;4-(dipropylcarbamoyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3H-1-benzazepine-8-carboxylic acid (CID 159850351) is 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 2-[8-[[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]acetate;4-(dipropylcarbamoyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3H-1-benzazepine-8-carboxylic acid.
What is the SMILES notation for 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 2-[8-[[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]acetate;4-(dipropylcarbamoyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3H-1-benzazepine-8-carboxylic acid?
The canonical SMILES for 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 2-[8-[[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]acetate;4-(dipropylcarbamoyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3H-1-benzazepine-8-carboxylic acid is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CCCCCN)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CCCCCN4C(=O)c5ccccc5C4=O)c3)cc2N=C(CC(=O)OC(C)(C)C)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CCCCCN4C(=O)c5ccccc5C4=O)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)O)cc2N=C(CC(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 2-[8-[[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]acetate;4-(dipropylcarbamoyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3H-1-benzazepine-8-carboxylic acid?
The InChIKey is NPVUGFYPVLSASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N4O6.C37H41N5O4.C29H39N5O2.C24H32N2O5/c1-6-21-46(22-7-2)40(50)32-25-30-19-20-31(27-37(30)44-34(26-32)28-38(48)53-43(3,4)5)39(49)45-33-16-13-15-29(24-33)14-9-8-12-23-47-41(51)35-17-10-11-18-36(35)42(47)52;1-3-18-41(19-4-2)35(44)28-22-26-16-17-27(23-32(26)40-33(38)24-28)34(43)39-29-13-10-12-25(21-29)11-6-5-9-20-42-36(45)30-14-7-8-15-31(30)37(42)46;1-3-15-34(16-4-2)29(36)24-18-22-12-13-23(19-26(22)33-27(31)20-24)28(35)32-25-11-8-10-21(17-25)9-6-5-7-14-30;1-6-10-26(11-7-2)22(28)18-12-16-8-9-17(23(29)30)14-20(16)25-19(13-18)15-21(27)31-24(3,4)5/h10-11,13,15-20,24-25,27H,6-9,12,14,21-23,26,28H2,1-5H3,(H,45,49);7-8,10,12-17,21-23H,3-6,9,11,18-20,24H2,1-2H3,(H2,38,40)(H,39,43);8,10-13,17-19H,3-7,9,14-16,20,30H2,1-2H3,(H2,31,33)(H,32,35);8-9,12,14H,6-7,10-11,13,15H2,1-5H3,(H,29,30).
What are the key properties of 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 2-[8-[[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]acetate;4-(dipropylcarbamoyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3H-1-benzazepine-8-carboxylic acid?
2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 2-[8-[[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]acetate;4-(dipropylcarbamoyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3H-1-benzazepine-8-carboxylic acid has a molecular weight of 2256.85 g/mol, XLogP of 24.22, 48 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 2-[8-[[3-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]acetate;4-(dipropylcarbamoyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3H-1-benzazepine-8-carboxylic acid is sourced from PubChem (CID 159850351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).