3-N-[4-[[4-[(4-amino-4-iminobutanoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-1-N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,3-dicarboxamide;dihydrochloride

C38H46Cl2N14O6 — CID 131871564

About 3-N-[4-[[4-[(4-amino-4-iminobutanoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-1-N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,3-dicarboxamide;dihydrochloride

3-N-[4-[[4-[(4-amino-4-iminobutanoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-1-N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,3-dicarboxamide;dihydrochloride (PubChem CID 131871564) has the molecular formula C38H46Cl2N14O6 and a molecular weight of 865.78 g/mol. Its IUPAC name is 3-N-[4-[[4-[(4-amino-4-iminobutanoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-1-N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,3-dicarboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 3-N-[4-[[4-[(4-amino-4-iminobutanoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-1-N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,3-dicarboxamide;dihydrochloride
• PubChem CID: 131871564
• Molecular Formula: C38H46Cl2N14O6
• Molecular Weight: 865.78 g/mol
• Exact Mass: 864.31
• IUPAC Name: 3-N-[4-[[4-[(4-amino-4-iminobutanoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-1-N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,3-dicarboxamide;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cccc(C(=O)Nc4cc(NC(=O)c5cc(NC(=O)CC/C(N)=N/[H])cn5C)cn4C)c3)cn2C)cn1C
• InChI: InChI=1S/C38H44N14O6.2ClH/c1-49-19-25(14-27(49)36(56)43-11-10-31(41)42)46-37(57)29-15-24(18-51(29)3)45-34(54)21-6-5-7-22(12-21)35(55)48-32-16-26(20-52(32)4)47-38(58)28-13-23(17-50(28)2)44-33(53)9-8-30(39)40;;/h5-7,12-20H,8-11H2,1-4H3,(H3,39,40)(H3,41,42)(H,43,56)(H,44,53)(H,45,54)(H,46,57)(H,47,58)(H,48,55);2*1H
• InChIKey: SOFMMDQGPPEONU-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 294.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.78
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[[4-[(4-amino-4-iminobutanoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-1-N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,3-dicarboxamide;dihydrochloride?

The IUPAC name of 3-N-[4-[[4-[(4-amino-4-iminobutanoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-1-N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,3-dicarboxamide;dihydrochloride (CID 131871564) is 3-N-[4-[[4-[(4-amino-4-iminobutanoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-1-N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,3-dicarboxamide;dihydrochloride.

What is the SMILES notation for 3-N-[4-[[4-[(4-amino-4-iminobutanoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-1-N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,3-dicarboxamide;dihydrochloride?

The canonical SMILES for 3-N-[4-[[4-[(4-amino-4-iminobutanoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-1-N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,3-dicarboxamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cccc(C(=O)Nc4cc(NC(=O)c5cc(NC(=O)CC/C(N)=N/[H])cn5C)cn4C)c3)cn2C)cn1C.

What is the InChIKey of 3-N-[4-[[4-[(4-amino-4-iminobutanoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-1-N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,3-dicarboxamide;dihydrochloride?

The InChIKey is SOFMMDQGPPEONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N14O6.2ClH/c1-49-19-25(14-27(49)36(56)43-11-10-31(41)42)46-37(57)29-15-24(18-51(29)3)45-34(54)21-6-5-7-22(12-21)35(55)48-32-16-26(20-52(32)4)47-38(58)28-13-23(17-50(28)2)44-33(53)9-8-30(39)40;;/h5-7,12-20H,8-11H2,1-4H3,(H3,39,40)(H3,41,42)(H,43,56)(H,44,53)(H,45,54)(H,46,57)(H,47,58)(H,48,55);2*1H.

What are the key properties of 3-N-[4-[[4-[(4-amino-4-iminobutanoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-1-N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,3-dicarboxamide;dihydrochloride?

3-N-[4-[[4-[(4-amino-4-iminobutanoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-1-N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,3-dicarboxamide;dihydrochloride has a molecular weight of 865.78 g/mol, XLogP of 3.60, 16 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[4-[[4-[(4-amino-4-iminobutanoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-1-N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,3-dicarboxamide;dihydrochloride is sourced from PubChem (CID 131871564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).