1-N,4-N-bis[5-[(5-amino-5-iminopentyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-2,5-dimethylbenzene-1,4-dicarboxamide

C40H60N10O4 — CID 22056418

About 1-N,4-N-bis[5-[(5-amino-5-iminopentyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-2,5-dimethylbenzene-1,4-dicarboxamide

1-N,4-N-bis[5-[(5-amino-5-iminopentyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-2,5-dimethylbenzene-1,4-dicarboxamide (PubChem CID 22056418) has the molecular formula C40H60N10O4 and a molecular weight of 744.99 g/mol. Its IUPAC name is 1-N,4-N-bis[5-[(5-amino-5-iminopentyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-2,5-dimethylbenzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,4-N-bis[5-[(5-amino-5-iminopentyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-2,5-dimethylbenzene-1,4-dicarboxamide
• PubChem CID: 22056418
• Molecular Formula: C40H60N10O4
• Molecular Weight: 744.99 g/mol
• Exact Mass: 744.48
• IUPAC Name: 1-N,4-N-bis[5-[(5-amino-5-iminopentyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-2,5-dimethylbenzene-1,4-dicarboxamide
• SMILES: [H]/N=C(\N)CCCCNC(=O)c1cc(NC(=O)c2cc(C)c(C(=O)Nc3cc(C(=O)NCCCC/C(N)=N/[H])n(CCC(C)C)c3)cc2C)cn1CCC(C)C
• InChI: InChI=1S/C40H60N10O4/c1-25(2)13-17-49-23-29(21-33(49)39(53)45-15-9-7-11-35(41)42)47-37(51)31-19-28(6)32(20-27(31)5)38(52)48-30-22-34(50(24-30)18-14-26(3)4)40(54)46-16-10-8-12-36(43)44/h19-26H,7-18H2,1-6H3,(H3,41,42)(H3,43,44)(H,45,53)(H,46,54)(H,47,51)(H,48,52)
• InChIKey: WHDBVYOUOHTHAX-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 226.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.99
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 1-N,4-N-bis[5-[(5-amino-5-iminopentyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-2,5-dimethylbenzene-1,4-dicarboxamide?

The IUPAC name of 1-N,4-N-bis[5-[(5-amino-5-iminopentyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-2,5-dimethylbenzene-1,4-dicarboxamide (CID 22056418) is 1-N,4-N-bis[5-[(5-amino-5-iminopentyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-2,5-dimethylbenzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N,4-N-bis[5-[(5-amino-5-iminopentyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-2,5-dimethylbenzene-1,4-dicarboxamide?

The canonical SMILES for 1-N,4-N-bis[5-[(5-amino-5-iminopentyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-2,5-dimethylbenzene-1,4-dicarboxamide is [H]/N=C(\N)CCCCNC(=O)c1cc(NC(=O)c2cc(C)c(C(=O)Nc3cc(C(=O)NCCCC/C(N)=N/[H])n(CCC(C)C)c3)cc2C)cn1CCC(C)C.

What is the InChIKey of 1-N,4-N-bis[5-[(5-amino-5-iminopentyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-2,5-dimethylbenzene-1,4-dicarboxamide?

The InChIKey is WHDBVYOUOHTHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N10O4/c1-25(2)13-17-49-23-29(21-33(49)39(53)45-15-9-7-11-35(41)42)47-37(51)31-19-28(6)32(20-27(31)5)38(52)48-30-22-34(50(24-30)18-14-26(3)4)40(54)46-16-10-8-12-36(43)44/h19-26H,7-18H2,1-6H3,(H3,41,42)(H3,43,44)(H,45,53)(H,46,54)(H,47,51)(H,48,52).

What are the key properties of 1-N,4-N-bis[5-[(5-amino-5-iminopentyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-2,5-dimethylbenzene-1,4-dicarboxamide?

1-N,4-N-bis[5-[(5-amino-5-iminopentyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-2,5-dimethylbenzene-1,4-dicarboxamide has a molecular weight of 744.99 g/mol, XLogP of 6.18, 22 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis[5-[(5-amino-5-iminopentyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-2,5-dimethylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 22056418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).