N-[amino-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]phenyl]methylidene]-1,3-benzodioxole-5-carboxamide;4-amino-N-[4-amino-3-[N'-[(3-chlorophenyl)carbamoyl]carbamimidoyl]phenyl]-2-(3,4-dichlorophenyl)butanamide;N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-cyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-isocyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-phenylbenzamide

C129H113Cl11N28O12 — CID 160588146

About N-[amino-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]phenyl]methylidene]-1,3-benzodioxole-5-carboxamide;4-amino-N-[4-amino-3-[N'-[(3-chlorophenyl)carbamoyl]carbamimidoyl]phenyl]-2-(3,4-dichlorophenyl)butanamide;N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-cyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-isocyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-phenylbenzamide

N-[amino-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]phenyl]methylidene]-1,3-benzodioxole-5-carboxamide;4-amino-N-[4-amino-3-[N'-[(3-chlorophenyl)carbamoyl]carbamimidoyl]phenyl]-2-(3,4-dichlorophenyl)butanamide;N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-cyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-isocyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-phenylbenzamide (PubChem CID 160588146) has the molecular formula C129H113Cl11N28O12 and a molecular weight of 2637.49 g/mol. Its IUPAC name is N-[amino-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]phenyl]methylidene]-1,3-benzodioxole-5-carboxamide;4-amino-N-[4-amino-3-[N'-[(3-chlorophenyl)carbamoyl]carbamimidoyl]phenyl]-2-(3,4-dichlorophenyl)butanamide;N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-cyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-isocyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[amino-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]phenyl]methylidene]-1,3-benzodioxole-5-carboxamide;4-amino-N-[4-amino-3-[N'-[(3-chlorophenyl)carbamoyl]carbamimidoyl]phenyl]-2-(3,4-dichlorophenyl)butanamide;N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-cyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-isocyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-phenylbenzamide
• PubChem CID: 160588146
• Molecular Formula: C129H113Cl11N28O12
• Molecular Weight: 2637.49 g/mol
• Exact Mass: 2630.57
• IUPAC Name: N-[amino-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]phenyl]methylidene]-1,3-benzodioxole-5-carboxamide;4-amino-N-[4-amino-3-[N'-[(3-chlorophenyl)carbamoyl]carbamimidoyl]phenyl]-2-(3,4-dichlorophenyl)butanamide;N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-cyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-isocyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-phenylbenzamide
• SMILES: NCCC(C(=O)Nc1ccc(N)c(/C(N)=N/C(=O)c2ccc3c(c2)OCO3)c1)c1ccc(Cl)c(Cl)c1.NCCC(C(=O)Nc1ccc(N)c(C(N)=NC(=O)Nc2cccc(Cl)c2)c1)c1ccc(Cl)c(Cl)c1.NCCC(C(=O)Nc1ccc2[nH]nc(NC(=O)c3ccc(-c4ccccc4)cc3)c2c1)c1ccc(Cl)c(Cl)c1.[C-]#[N+]c1ccc(C(=O)Nc2n[nH]c3ccc(NC(=O)C(CCN)c4ccc(Cl)c(Cl)c4)cc23)cc1.[H]/N=C(\NC(=O)c1cccc(C#N)c1)c1cc(NC(=O)C(CCN)c2ccc(Cl)c(Cl)c2)ccc1N
• InChI: InChI=1S/C30H25Cl2N5O2.C25H20Cl2N6O2.C25H22Cl2N6O2.C25H23Cl2N5O4.C24H23Cl3N6O2/c31-25-12-10-21(16-26(25)32)23(14-15-33)30(39)34-22-11-13-27-24(17-22)28(37-36-27)35-29(38)20-8-6-19(7-9-20)18-4-2-1-3-5-18;1-29-16-5-2-14(3-6-16)24(34)31-23-19-13-17(7-9-22(19)32-33-23)30-25(35)18(10-11-28)15-4-8-20(26)21(27)12-15;26-20-6-4-15(11-21(20)27)18(8-9-28)25(35)32-17-5-7-22(30)19(12-17)23(31)33-24(34)16-3-1-2-14(10-16)13-29;26-18-4-1-13(9-19(18)27)16(7-8-28)25(34)31-15-3-5-20(29)17(11-15)23(30)32-24(33)14-2-6-21-22(10-14)36-12-35-21;25-14-2-1-3-15(11-14)32-24(35)33-22(30)18-12-16(5-7-21(18)29)31-23(34)17(8-9-28)13-4-6-19(26)20(27)10-13/h1-13,16-17,23H,14-15,33H2,(H,34,39)(H2,35,36,37,38);2-9,12-13,18H,10-11,28H2,(H,30,35)(H2,31,32,33,34);1-7,10-12,18H,8-9,28,30H2,(H,32,35)(H2,31,33,34);1-6,9-11,16H,7-8,12,28-29H2,(H,31,34)(H2,30,32,33);1-7,10-12,17H,8-9,28-29H2,(H,31,34)(H3,30,32,33,35)
• InChIKey: RCQSSORSUORKEG-UHFFFAOYSA-N
• XLogP: 26.04
• TPSA: 691.71 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2637.49
LogP ≤ 5	26.04
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[amino-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]phenyl]methylidene]-1,3-benzodioxole-5-carboxamide;4-amino-N-[4-amino-3-[N'-[(3-chlorophenyl)carbamoyl]carbamimidoyl]phenyl]-2-(3,4-dichlorophenyl)butanamide;N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-cyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-isocyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-phenylbenzamide?

The IUPAC name of N-[amino-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]phenyl]methylidene]-1,3-benzodioxole-5-carboxamide;4-amino-N-[4-amino-3-[N'-[(3-chlorophenyl)carbamoyl]carbamimidoyl]phenyl]-2-(3,4-dichlorophenyl)butanamide;N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-cyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-isocyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-phenylbenzamide (CID 160588146) is N-[amino-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]phenyl]methylidene]-1,3-benzodioxole-5-carboxamide;4-amino-N-[4-amino-3-[N'-[(3-chlorophenyl)carbamoyl]carbamimidoyl]phenyl]-2-(3,4-dichlorophenyl)butanamide;N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-cyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-isocyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-phenylbenzamide.

What is the SMILES notation for N-[amino-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]phenyl]methylidene]-1,3-benzodioxole-5-carboxamide;4-amino-N-[4-amino-3-[N'-[(3-chlorophenyl)carbamoyl]carbamimidoyl]phenyl]-2-(3,4-dichlorophenyl)butanamide;N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-cyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-isocyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-phenylbenzamide?

The canonical SMILES for N-[amino-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]phenyl]methylidene]-1,3-benzodioxole-5-carboxamide;4-amino-N-[4-amino-3-[N'-[(3-chlorophenyl)carbamoyl]carbamimidoyl]phenyl]-2-(3,4-dichlorophenyl)butanamide;N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-cyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-isocyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-phenylbenzamide is NCCC(C(=O)Nc1ccc(N)c(/C(N)=N/C(=O)c2ccc3c(c2)OCO3)c1)c1ccc(Cl)c(Cl)c1.NCCC(C(=O)Nc1ccc(N)c(C(N)=NC(=O)Nc2cccc(Cl)c2)c1)c1ccc(Cl)c(Cl)c1.NCCC(C(=O)Nc1ccc2[nH]nc(NC(=O)c3ccc(-c4ccccc4)cc3)c2c1)c1ccc(Cl)c(Cl)c1.[C-]#[N+]c1ccc(C(=O)Nc2n[nH]c3ccc(NC(=O)C(CCN)c4ccc(Cl)c(Cl)c4)cc23)cc1.[H]/N=C(\NC(=O)c1cccc(C#N)c1)c1cc(NC(=O)C(CCN)c2ccc(Cl)c(Cl)c2)ccc1N.

What is the InChIKey of N-[amino-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]phenyl]methylidene]-1,3-benzodioxole-5-carboxamide;4-amino-N-[4-amino-3-[N'-[(3-chlorophenyl)carbamoyl]carbamimidoyl]phenyl]-2-(3,4-dichlorophenyl)butanamide;N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-cyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-isocyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-phenylbenzamide?

The InChIKey is RCQSSORSUORKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N5O2.C25H20Cl2N6O2.C25H22Cl2N6O2.C25H23Cl2N5O4.C24H23Cl3N6O2/c31-25-12-10-21(16-26(25)32)23(14-15-33)30(39)34-22-11-13-27-24(17-22)28(37-36-27)35-29(38)20-8-6-19(7-9-20)18-4-2-1-3-5-18;1-29-16-5-2-14(3-6-16)24(34)31-23-19-13-17(7-9-22(19)32-33-23)30-25(35)18(10-11-28)15-4-8-20(26)21(27)12-15;26-20-6-4-15(11-21(20)27)18(8-9-28)25(35)32-17-5-7-22(30)19(12-17)23(31)33-24(34)16-3-1-2-14(10-16)13-29;26-18-4-1-13(9-19(18)27)16(7-8-28)25(34)31-15-3-5-20(29)17(11-15)23(30)32-24(33)14-2-6-21-22(10-14)36-12-35-21;25-14-2-1-3-15(11-14)32-24(35)33-22(30)18-12-16(5-7-21(18)29)31-23(34)17(8-9-28)13-4-6-19(26)20(27)10-13/h1-13,16-17,23H,14-15,33H2,(H,34,39)(H2,35,36,37,38);2-9,12-13,18H,10-11,28H2,(H,30,35)(H2,31,32,33,34);1-7,10-12,18H,8-9,28,30H2,(H,32,35)(H2,31,33,34);1-6,9-11,16H,7-8,12,28-29H2,(H,31,34)(H2,30,32,33);1-7,10-12,17H,8-9,28-29H2,(H,31,34)(H3,30,32,33,35).

What are the key properties of N-[amino-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]phenyl]methylidene]-1,3-benzodioxole-5-carboxamide;4-amino-N-[4-amino-3-[N'-[(3-chlorophenyl)carbamoyl]carbamimidoyl]phenyl]-2-(3,4-dichlorophenyl)butanamide;N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-cyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-isocyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-phenylbenzamide?

N-[amino-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]phenyl]methylidene]-1,3-benzodioxole-5-carboxamide;4-amino-N-[4-amino-3-[N'-[(3-chlorophenyl)carbamoyl]carbamimidoyl]phenyl]-2-(3,4-dichlorophenyl)butanamide;N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-cyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-isocyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-phenylbenzamide has a molecular weight of 2637.49 g/mol, XLogP of 26.04, 36 rotatable bonds, 22 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]phenyl]methylidene]-1,3-benzodioxole-5-carboxamide;4-amino-N-[4-amino-3-[N'-[(3-chlorophenyl)carbamoyl]carbamimidoyl]phenyl]-2-(3,4-dichlorophenyl)butanamide;N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-cyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-isocyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-phenylbenzamide is sourced from PubChem (CID 160588146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).