4-formamido-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide

C31H45N9O4 — CID 3009898

IUPAC4-formamido-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
SMILESCC(C)CCn1cc(NC(=O)c2cc(NC=O)cn2C)cc1C(=O)Nc1cc(C(=O)NCCCN2CCN(C)CC2)n(C)c1
InChIInChI=1S/C31H45N9O4/c1-22(2)7-10-40-20-25(35-30(43)27-15-23(33-21-41)18-37(27)4)17-28(40)31(44)34-24-16-26(38(5)19-24)29(42)32-8-6-9-39-13-11-36(3)12-14-39/h15-22H,6-14H2,1-5H3,(H,32,42)(H,33,41)(H,34,44)(H,35,43)
InChIKeyASBBKGUFINYBJC-UHFFFAOYSA-N
MW607.76 g/mol
LogP2.65
Rot. Bonds14

About 4-formamido-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide

4-formamido-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide (PubChem CID 3009898) has the molecular formula C31H45N9O4 and a molecular weight of 607.76 g/mol. Its IUPAC name is 4-formamido-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-formamido-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
PubChem CID3009898
Molecular FormulaC31H45N9O4
Molecular Weight607.76 g/mol
Exact Mass607.36
IUPAC Name4-formamido-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
SMILESCC(C)CCn1cc(NC(=O)c2cc(NC=O)cn2C)cc1C(=O)Nc1cc(C(=O)NCCCN2CCN(C)CC2)n(C)c1
InChIInChI=1S/C31H45N9O4/c1-22(2)7-10-40-20-25(35-30(43)27-15-23(33-21-41)18-37(27)4)17-28(40)31(44)34-24-16-26(38(5)19-24)29(42)32-8-6-9-39-13-11-36(3)12-14-39/h15-22H,6-14H2,1-5H3,(H,32,42)(H,33,41)(H,34,44)(H,35,43)
InChIKeyASBBKGUFINYBJC-UHFFFAOYSA-N
XLogP2.65
TPSA137.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.76
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[[1-(3-methylbutyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
CID 67181919
4-acetamido-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 3009871
4-formamido-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 127047136
1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide
CID 87301432
4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide
CID 60712476
4-formamido-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 158064861
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-propan-2-ylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155566720
9H-fluoren-9-ylmethyl N-[3-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]pyrrol-1-yl]propyl]carbamate
CID 10055921
N-[3-(dimethylamino)propyl]-1-methyl-4-[[1-(3-methylbutyl)-4-[(2-methyl-5-nitrothiophene-3-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
CID 67184466
4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide
CID 44626463
N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-4-formamido-1-methylpyrrole-2-carboxamide
CID 3009889
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

Frequently Asked Questions

What is the IUPAC name of 4-formamido-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide?
The IUPAC name of 4-formamido-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide (CID 3009898) is 4-formamido-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-formamido-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for 4-formamido-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide is CC(C)CCn1cc(NC(=O)c2cc(NC=O)cn2C)cc1C(=O)Nc1cc(C(=O)NCCCN2CCN(C)CC2)n(C)c1.
What is the InChIKey of 4-formamido-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide?
The InChIKey is ASBBKGUFINYBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N9O4/c1-22(2)7-10-40-20-25(35-30(43)27-15-23(33-21-41)18-37(27)4)17-28(40)31(44)34-24-16-26(38(5)19-24)29(42)32-8-6-9-39-13-11-36(3)12-14-39/h15-22H,6-14H2,1-5H3,(H,32,42)(H,33,41)(H,34,44)(H,35,43).
What are the key properties of 4-formamido-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide?
4-formamido-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide has a molecular weight of 607.76 g/mol, XLogP of 2.65, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formamido-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 3009898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).