N-[5-[[5-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]methanimidic acid

C34H39N13O6 — CID 136740245

About N-[5-[[5-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]methanimidic acid

N-[5-[[5-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]methanimidic acid (PubChem CID 136740245) has the molecular formula C34H39N13O6 and a molecular weight of 725.77 g/mol. Its IUPAC name is N-[5-[[5-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]methanimidic acid.

Molecular Properties

• Compound Name: N-[5-[[5-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]methanimidic acid
• PubChem CID: 136740245
• Molecular Formula: C34H39N13O6
• Molecular Weight: 725.77 g/mol
• Exact Mass: 725.31
• IUPAC Name: N-[5-[[5-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]methanimidic acid
• SMILES: [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(/N=C/O)cn5C)cn4C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C34H39N13O6/c1-43-13-19(38-18-48)8-25(43)31(50)40-21-10-27(45(3)15-21)33(52)42-23-12-28(47(5)17-23)34(53)41-22-11-26(46(4)16-22)32(51)39-20-9-24(44(2)14-20)30(49)37-7-6-29(35)36/h8-18H,6-7H2,1-5H3,(H3,35,36)(H,37,49)(H,38,48)(H,39,51)(H,40,50)(H,41,53)(H,42,52)
• InChIKey: MOVYQMBBJIUACM-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 252.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.77
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	8
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 N-[5-[[5-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]methanimidic acid?

The IUPAC name of N-[5-[[5-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]methanimidic acid (CID 136740245) is N-[5-[[5-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]methanimidic acid.

What is the SMILES notation for N-[5-[[5-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]methanimidic acid?

The canonical SMILES for N-[5-[[5-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]methanimidic acid is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(/N=C/O)cn5C)cn4C)cn3C)cn2C)cn1C.

What is the InChIKey of N-[5-[[5-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]methanimidic acid?

The InChIKey is MOVYQMBBJIUACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N13O6/c1-43-13-19(38-18-48)8-25(43)31(50)40-21-10-27(45(3)15-21)33(52)42-23-12-28(47(5)17-23)34(53)41-22-11-26(46(4)16-22)32(51)39-20-9-24(44(2)14-20)30(49)37-7-6-29(35)36/h8-18H,6-7H2,1-5H3,(H3,35,36)(H,37,49)(H,38,48)(H,39,51)(H,40,50)(H,41,53)(H,42,52).

What are the key properties of N-[5-[[5-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]methanimidic acid?

N-[5-[[5-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]methanimidic acid has a molecular weight of 725.77 g/mol, XLogP of 2.66, 13 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]methanimidic acid is sourced from PubChem (CID 136740245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).