2-amino-8-bromo-3H-1-benzazepine-4-carboxylic acid;benzaldehyde;[1-(3-bromophenyl)sulfonylazetidin-3-yl]methanol;tert-butyl N-[3-[(2-amino-8-bromo-3H-1-benzazepine-4-carbonyl)-propylamino]propyl]-N-methylcarbamate;tert-butyl N-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]-N-methylcarbamate;tert-butyl N-(3-aminopropyl)-N-methylcarbamate;tert-butyl N-[3-[benzyl(propyl)amino]propyl]-N-methylcarbamate;tert-butyl N-heptyl-N-methylcarbamate;methane;propanal

C129H194Br3N17O22S2 — CID 158472575

About 2-amino-8-bromo-3H-1-benzazepine-4-carboxylic acid;benzaldehyde;[1-(3-bromophenyl)sulfonylazetidin-3-yl]methanol;tert-butyl N-[3-[(2-amino-8-bromo-3H-1-benzazepine-4-carbonyl)-propylamino]propyl]-N-methylcarbamate;tert-butyl N-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]-N-methylcarbamate;tert-butyl N-(3-aminopropyl)-N-methylcarbamate;tert-butyl N-[3-[benzyl(propyl)amino]propyl]-N-methylcarbamate;tert-butyl N-heptyl-N-methylcarbamate;methane;propanal

2-amino-8-bromo-3H-1-benzazepine-4-carboxylic acid;benzaldehyde;[1-(3-bromophenyl)sulfonylazetidin-3-yl]methanol;tert-butyl N-[3-[(2-amino-8-bromo-3H-1-benzazepine-4-carbonyl)-propylamino]propyl]-N-methylcarbamate;tert-butyl N-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]-N-methylcarbamate;tert-butyl N-(3-aminopropyl)-N-methylcarbamate;tert-butyl N-[3-[benzyl(propyl)amino]propyl]-N-methylcarbamate;tert-butyl N-heptyl-N-methylcarbamate;methane;propanal (PubChem CID 158472575) has the molecular formula C129H194Br3N17O22S2 and a molecular weight of 2638.91 g/mol. Its IUPAC name is 2-amino-8-bromo-3H-1-benzazepine-4-carboxylic acid;benzaldehyde;[1-(3-bromophenyl)sulfonylazetidin-3-yl]methanol;tert-butyl N-[3-[(2-amino-8-bromo-3H-1-benzazepine-4-carbonyl)-propylamino]propyl]-N-methylcarbamate;tert-butyl N-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]-N-methylcarbamate;tert-butyl N-(3-aminopropyl)-N-methylcarbamate;tert-butyl N-[3-[benzyl(propyl)amino]propyl]-N-methylcarbamate;tert-butyl N-heptyl-N-methylcarbamate;methane;propanal.

Molecular Properties

• Compound Name: 2-amino-8-bromo-3H-1-benzazepine-4-carboxylic acid;benzaldehyde;[1-(3-bromophenyl)sulfonylazetidin-3-yl]methanol;tert-butyl N-[3-[(2-amino-8-bromo-3H-1-benzazepine-4-carbonyl)-propylamino]propyl]-N-methylcarbamate;tert-butyl N-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]-N-methylcarbamate;tert-butyl N-(3-aminopropyl)-N-methylcarbamate;tert-butyl N-[3-[benzyl(propyl)amino]propyl]-N-methylcarbamate;tert-butyl N-heptyl-N-methylcarbamate;methane;propanal
• PubChem CID: 158472575
• Molecular Formula: C129H194Br3N17O22S2
• Molecular Weight: 2638.91 g/mol
• Exact Mass: 2634.16
• IUPAC Name: 2-amino-8-bromo-3H-1-benzazepine-4-carboxylic acid;benzaldehyde;[1-(3-bromophenyl)sulfonylazetidin-3-yl]methanol;tert-butyl N-[3-[(2-amino-8-bromo-3H-1-benzazepine-4-carbonyl)-propylamino]propyl]-N-methylcarbamate;tert-butyl N-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]-N-methylcarbamate;tert-butyl N-(3-aminopropyl)-N-methylcarbamate;tert-butyl N-[3-[benzyl(propyl)amino]propyl]-N-methylcarbamate;tert-butyl N-heptyl-N-methylcarbamate;methane;propanal
• SMILES: C.CCC=O.CCCCCCCN(C)C(=O)OC(C)(C)C.CCCN(CCCN(C)C(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CO)C4)c3)cc2N=C(N)C1.CCCN(CCCN(C)C(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(Br)cc2N=C(N)C1.CCCN(CCCN(C)C(=O)OC(C)(C)C)Cc1ccccc1.CN(CCCN)C(=O)OC(C)(C)C.NC1=Nc2cc(Br)ccc2C=C(C(=O)O)C1.O=Cc1ccccc1.O=S(=O)(c1cccc(Br)c1)N1CC(CO)C1
• InChI: InChI=1S/C33H45N5O6S.C23H33BrN4O3.C19H32N2O2.C13H27NO2.C11H9BrN2O2.C10H12BrNO3S.C9H20N2O2.C7H6O.C3H6O.CH4/c1-6-13-37(15-8-14-36(5)32(41)44-33(2,3)4)31(40)27-16-26-12-11-25(18-29(26)35-30(34)19-27)24-9-7-10-28(17-24)45(42,43)38-20-23(21-38)22-39;1-6-10-28(12-7-11-27(5)22(30)31-23(2,3)4)21(29)17-13-16-8-9-18(24)15-19(16)26-20(25)14-17;1-6-13-21(16-17-11-8-7-9-12-17)15-10-14-20(5)18(22)23-19(2,3)4;1-6-7-8-9-10-11-14(5)12(15)16-13(2,3)4;12-8-2-1-6-3-7(11(15)16)4-10(13)14-9(6)5-8;11-9-2-1-3-10(4-9)16(14,15)12-5-8(6-12)7-13;1-9(2,3)13-8(12)11(4)7-5-6-10;8-6-7-4-2-1-3-5-7;1-2-3-4;/h7,9-12,16-18,23,39H,6,8,13-15,19-22H2,1-5H3,(H2,34,35);8-9,13,15H,6-7,10-12,14H2,1-5H3,(H2,25,26);7-9,11-12H,6,10,13-16H2,1-5H3;6-11H2,1-5H3;1-3,5H,4H2,(H2,13,14)(H,15,16);1-4,8,13H,5-7H2;5-7,10H2,1-4H3;1-6H;3H,2H2,1H3;1H4
• InChIKey: HGNLQDWVIIUOQD-UHFFFAOYSA-N
• XLogP: 24.24
• TPSA: 519.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 41
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2638.91
LogP ≤ 5	24.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-bromo-3H-1-benzazepine-4-carboxylic acid;benzaldehyde;[1-(3-bromophenyl)sulfonylazetidin-3-yl]methanol;tert-butyl N-[3-[(2-amino-8-bromo-3H-1-benzazepine-4-carbonyl)-propylamino]propyl]-N-methylcarbamate;tert-butyl N-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]-N-methylcarbamate;tert-butyl N-(3-aminopropyl)-N-methylcarbamate;tert-butyl N-[3-[benzyl(propyl)amino]propyl]-N-methylcarbamate;tert-butyl N-heptyl-N-methylcarbamate;methane;propanal?

The IUPAC name of 2-amino-8-bromo-3H-1-benzazepine-4-carboxylic acid;benzaldehyde;[1-(3-bromophenyl)sulfonylazetidin-3-yl]methanol;tert-butyl N-[3-[(2-amino-8-bromo-3H-1-benzazepine-4-carbonyl)-propylamino]propyl]-N-methylcarbamate;tert-butyl N-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]-N-methylcarbamate;tert-butyl N-(3-aminopropyl)-N-methylcarbamate;tert-butyl N-[3-[benzyl(propyl)amino]propyl]-N-methylcarbamate;tert-butyl N-heptyl-N-methylcarbamate;methane;propanal (CID 158472575) is 2-amino-8-bromo-3H-1-benzazepine-4-carboxylic acid;benzaldehyde;[1-(3-bromophenyl)sulfonylazetidin-3-yl]methanol;tert-butyl N-[3-[(2-amino-8-bromo-3H-1-benzazepine-4-carbonyl)-propylamino]propyl]-N-methylcarbamate;tert-butyl N-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]-N-methylcarbamate;tert-butyl N-(3-aminopropyl)-N-methylcarbamate;tert-butyl N-[3-[benzyl(propyl)amino]propyl]-N-methylcarbamate;tert-butyl N-heptyl-N-methylcarbamate;methane;propanal.

What is the SMILES notation for 2-amino-8-bromo-3H-1-benzazepine-4-carboxylic acid;benzaldehyde;[1-(3-bromophenyl)sulfonylazetidin-3-yl]methanol;tert-butyl N-[3-[(2-amino-8-bromo-3H-1-benzazepine-4-carbonyl)-propylamino]propyl]-N-methylcarbamate;tert-butyl N-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]-N-methylcarbamate;tert-butyl N-(3-aminopropyl)-N-methylcarbamate;tert-butyl N-[3-[benzyl(propyl)amino]propyl]-N-methylcarbamate;tert-butyl N-heptyl-N-methylcarbamate;methane;propanal?

The canonical SMILES for 2-amino-8-bromo-3H-1-benzazepine-4-carboxylic acid;benzaldehyde;[1-(3-bromophenyl)sulfonylazetidin-3-yl]methanol;tert-butyl N-[3-[(2-amino-8-bromo-3H-1-benzazepine-4-carbonyl)-propylamino]propyl]-N-methylcarbamate;tert-butyl N-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]-N-methylcarbamate;tert-butyl N-(3-aminopropyl)-N-methylcarbamate;tert-butyl N-[3-[benzyl(propyl)amino]propyl]-N-methylcarbamate;tert-butyl N-heptyl-N-methylcarbamate;methane;propanal is C.CCC=O.CCCCCCCN(C)C(=O)OC(C)(C)C.CCCN(CCCN(C)C(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CO)C4)c3)cc2N=C(N)C1.CCCN(CCCN(C)C(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(Br)cc2N=C(N)C1.CCCN(CCCN(C)C(=O)OC(C)(C)C)Cc1ccccc1.CN(CCCN)C(=O)OC(C)(C)C.NC1=Nc2cc(Br)ccc2C=C(C(=O)O)C1.O=Cc1ccccc1.O=S(=O)(c1cccc(Br)c1)N1CC(CO)C1.

What is the InChIKey of 2-amino-8-bromo-3H-1-benzazepine-4-carboxylic acid;benzaldehyde;[1-(3-bromophenyl)sulfonylazetidin-3-yl]methanol;tert-butyl N-[3-[(2-amino-8-bromo-3H-1-benzazepine-4-carbonyl)-propylamino]propyl]-N-methylcarbamate;tert-butyl N-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]-N-methylcarbamate;tert-butyl N-(3-aminopropyl)-N-methylcarbamate;tert-butyl N-[3-[benzyl(propyl)amino]propyl]-N-methylcarbamate;tert-butyl N-heptyl-N-methylcarbamate;methane;propanal?

The InChIKey is HGNLQDWVIIUOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O6S.C23H33BrN4O3.C19H32N2O2.C13H27NO2.C11H9BrN2O2.C10H12BrNO3S.C9H20N2O2.C7H6O.C3H6O.CH4/c1-6-13-37(15-8-14-36(5)32(41)44-33(2,3)4)31(40)27-16-26-12-11-25(18-29(26)35-30(34)19-27)24-9-7-10-28(17-24)45(42,43)38-20-23(21-38)22-39;1-6-10-28(12-7-11-27(5)22(30)31-23(2,3)4)21(29)17-13-16-8-9-18(24)15-19(16)26-20(25)14-17;1-6-13-21(16-17-11-8-7-9-12-17)15-10-14-20(5)18(22)23-19(2,3)4;1-6-7-8-9-10-11-14(5)12(15)16-13(2,3)4;12-8-2-1-6-3-7(11(15)16)4-10(13)14-9(6)5-8;11-9-2-1-3-10(4-9)16(14,15)12-5-8(6-12)7-13;1-9(2,3)13-8(12)11(4)7-5-6-10;8-6-7-4-2-1-3-5-7;1-2-3-4;/h7,9-12,16-18,23,39H,6,8,13-15,19-22H2,1-5H3,(H2,34,35);8-9,13,15H,6-7,10-12,14H2,1-5H3,(H2,25,26);7-9,11-12H,6,10,13-16H2,1-5H3;6-11H2,1-5H3;1-3,5H,4H2,(H2,13,14)(H,15,16);1-4,8,13H,5-7H2;5-7,10H2,1-4H3;1-6H;3H,2H2,1H3;1H4.

What are the key properties of 2-amino-8-bromo-3H-1-benzazepine-4-carboxylic acid;benzaldehyde;[1-(3-bromophenyl)sulfonylazetidin-3-yl]methanol;tert-butyl N-[3-[(2-amino-8-bromo-3H-1-benzazepine-4-carbonyl)-propylamino]propyl]-N-methylcarbamate;tert-butyl N-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]-N-methylcarbamate;tert-butyl N-(3-aminopropyl)-N-methylcarbamate;tert-butyl N-[3-[benzyl(propyl)amino]propyl]-N-methylcarbamate;tert-butyl N-heptyl-N-methylcarbamate;methane;propanal?

2-amino-8-bromo-3H-1-benzazepine-4-carboxylic acid;benzaldehyde;[1-(3-bromophenyl)sulfonylazetidin-3-yl]methanol;tert-butyl N-[3-[(2-amino-8-bromo-3H-1-benzazepine-4-carbonyl)-propylamino]propyl]-N-methylcarbamate;tert-butyl N-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]-N-methylcarbamate;tert-butyl N-(3-aminopropyl)-N-methylcarbamate;tert-butyl N-[3-[benzyl(propyl)amino]propyl]-N-methylcarbamate;tert-butyl N-heptyl-N-methylcarbamate;methane;propanal has a molecular weight of 2638.91 g/mol, XLogP of 24.24, 41 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-bromo-3H-1-benzazepine-4-carboxylic acid;benzaldehyde;[1-(3-bromophenyl)sulfonylazetidin-3-yl]methanol;tert-butyl N-[3-[(2-amino-8-bromo-3H-1-benzazepine-4-carbonyl)-propylamino]propyl]-N-methylcarbamate;tert-butyl N-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]-N-methylcarbamate;tert-butyl N-(3-aminopropyl)-N-methylcarbamate;tert-butyl N-[3-[benzyl(propyl)amino]propyl]-N-methylcarbamate;tert-butyl N-heptyl-N-methylcarbamate;methane;propanal is sourced from PubChem (CID 158472575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).