N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C33H34F3N7O6 — CID 155545595

About N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155545595) has the molecular formula C33H34F3N7O6 and a molecular weight of 681.67 g/mol. Its IUPAC name is N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155545595
• Molecular Formula: C33H34F3N7O6
• Molecular Weight: 681.67 g/mol
• Exact Mass: 681.25
• IUPAC Name: N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cccc(OC)c4)cc3)cn2C)cn1C
• InChI: InChI=1S/C31H33N7O4.C2HF3O2/c1-37-19-24(16-26(37)30(40)34-14-13-28(32)33)36-31(41)27-17-23(18-38(27)2)35-29(39)22-11-9-20(10-12-22)7-8-21-5-4-6-25(15-21)42-3;3-2(4,5)1(6)7/h4-12,15-19H,13-14H2,1-3H3,(H3,32,33)(H,34,40)(H,35,39)(H,36,41);(H,6,7)/b8-7+
• InChIKey: POWYPAKHMNCRSH-USRGLUTNSA-N
• XLogP: 4.74
• TPSA: 193.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.67
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155545595) is N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cccc(OC)c4)cc3)cn2C)cn1C.

What is the InChIKey of N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is POWYPAKHMNCRSH-USRGLUTNSA-N. The full InChI is InChI=1S/C31H33N7O4.C2HF3O2/c1-37-19-24(16-26(37)30(40)34-14-13-28(32)33)36-31(41)27-17-23(18-38(27)2)35-29(39)22-11-9-20(10-12-22)7-8-21-5-4-6-25(15-21)42-3;3-2(4,5)1(6)7/h4-12,15-19H,13-14H2,1-3H3,(H3,32,33)(H,34,40)(H,35,39)(H,36,41);(H,6,7)/b8-7+;.

What are the key properties of N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 681.67 g/mol, XLogP of 4.74, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155545595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).