N-(3-amino-3-iminopropyl)-4-[[4-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride

C31H42Cl2N14O5 — CID 14563221

About N-(3-amino-3-iminopropyl)-4-[[4-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride

N-(3-amino-3-iminopropyl)-4-[[4-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride (PubChem CID 14563221) has the molecular formula C31H42Cl2N14O5 and a molecular weight of 761.68 g/mol. Its IUPAC name is N-(3-amino-3-iminopropyl)-4-[[4-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-(3-amino-3-iminopropyl)-4-[[4-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride
• PubChem CID: 14563221
• Molecular Formula: C31H42Cl2N14O5
• Molecular Weight: 761.68 g/mol
• Exact Mass: 760.28
• IUPAC Name: N-(3-amino-3-iminopropyl)-4-[[4-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC/C(N)=N/[H])n(C)c4)n(C)c3)cn2C)cn1C
• InChI: InChI=1S/C31H40N14O5.2ClH/c1-42-13-17(9-21(42)27(46)36-7-5-25(32)33)38-29(48)23-11-19(15-44(23)3)40-31(50)41-20-12-24(45(4)16-20)30(49)39-18-10-22(43(2)14-18)28(47)37-8-6-26(34)35;;/h9-16H,5-8H2,1-4H3,(H3,32,33)(H3,34,35)(H,36,46)(H,37,47)(H,38,48)(H,39,49)(H2,40,41,50);2*1H
• InChIKey: SPNSZLFBXATODF-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 276.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.68
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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 N-(3-amino-3-iminopropyl)-4-[[4-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride?

The IUPAC name of N-(3-amino-3-iminopropyl)-4-[[4-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride (CID 14563221) is N-(3-amino-3-iminopropyl)-4-[[4-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride.

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

The canonical SMILES for N-(3-amino-3-iminopropyl)-4-[[4-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC/C(N)=N/[H])n(C)c4)n(C)c3)cn2C)cn1C.

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

The InChIKey is SPNSZLFBXATODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N14O5.2ClH/c1-42-13-17(9-21(42)27(46)36-7-5-25(32)33)38-29(48)23-11-19(15-44(23)3)40-31(50)41-20-12-24(45(4)16-20)30(49)39-18-10-22(43(2)14-18)28(47)37-8-6-26(34)35;;/h9-16H,5-8H2,1-4H3,(H3,32,33)(H3,34,35)(H,36,46)(H,37,47)(H,38,48)(H,39,49)(H2,40,41,50);2*1H.

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

N-(3-amino-3-iminopropyl)-4-[[4-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride has a molecular weight of 761.68 g/mol, XLogP of 2.14, 14 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-3-iminopropyl)-4-[[4-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 14563221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).