N-[5-[[3-(4-aminobutylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[[4-[[4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carboxamide

C39H46Br2N12O7S — CID 10235038

About N-[5-[[3-(4-aminobutylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[[4-[[4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carboxamide

N-[5-[[3-(4-aminobutylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[[4-[[4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carboxamide (PubChem CID 10235038) has the molecular formula C39H46Br2N12O7S and a molecular weight of 986.75 g/mol. Its IUPAC name is N-[5-[[3-(4-aminobutylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[[4-[[4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[3-(4-aminobutylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[[4-[[4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carboxamide
• PubChem CID: 10235038
• Molecular Formula: C39H46Br2N12O7S
• Molecular Weight: 986.75 g/mol
• Exact Mass: 984.17
• IUPAC Name: N-[5-[[3-(4-aminobutylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[[4-[[4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carboxamide
• SMILES: Cn1cc(NC(=O)c2cc(NC(=O)CCNC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(Br)c(Br)s5)cn4C)cn3C)cn2C)cc1C(=O)NCCC(=O)NCCCCN
• InChI: InChI=1S/C39H46Br2N12O7S/c1-50-19-23(14-27(50)35(56)44-11-7-32(54)43-10-6-5-9-42)47-37(58)29-13-22(18-52(29)3)46-33(55)8-12-45-36(57)28-15-24(20-51(28)2)48-38(59)30-16-25(21-53(30)4)49-39(60)31-17-26(40)34(41)61-31/h13-21H,5-12,42H2,1-4H3,(H,43,54)(H,44,56)(H,45,57)(H,46,55)(H,47,58)(H,48,59)(H,49,60)
• InChIKey: YNETZNDGIMQXMR-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 249.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.75
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-aminobutylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[[4-[[4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carboxamide?

The IUPAC name of N-[5-[[3-(4-aminobutylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[[4-[[4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carboxamide (CID 10235038) is N-[5-[[3-(4-aminobutylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[[4-[[4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for N-[5-[[3-(4-aminobutylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[[4-[[4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for N-[5-[[3-(4-aminobutylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[[4-[[4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)CCNC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(Br)c(Br)s5)cn4C)cn3C)cn2C)cc1C(=O)NCCC(=O)NCCCCN.

What is the InChIKey of N-[5-[[3-(4-aminobutylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[[4-[[4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carboxamide?

The InChIKey is YNETZNDGIMQXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46Br2N12O7S/c1-50-19-23(14-27(50)35(56)44-11-7-32(54)43-10-6-5-9-42)47-37(58)29-13-22(18-52(29)3)46-33(55)8-12-45-36(57)28-15-24(20-51(28)2)48-38(59)30-16-25(21-53(30)4)49-39(60)31-17-26(40)34(41)61-31/h13-21H,5-12,42H2,1-4H3,(H,43,54)(H,44,56)(H,45,57)(H,46,55)(H,47,58)(H,48,59)(H,49,60).

What are the key properties of N-[5-[[3-(4-aminobutylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[[4-[[4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carboxamide?

N-[5-[[3-(4-aminobutylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[[4-[[4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carboxamide has a molecular weight of 986.75 g/mol, XLogP of 4.12, 19 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(4-aminobutylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[[4-[[4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 10235038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).