4-formamido-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

C17H22N6O3 — CID 158064861

IUPAC4-formamido-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
SMILES[H]/N=C(\C)CCNC(=O)c1cc(NC(=O)c2cc(NC=O)cn2C)cn1C
InChIInChI=1S/C17H22N6O3/c1-11(18)4-5-19-16(25)14-7-13(9-23(14)3)21-17(26)15-6-12(20-10-24)8-22(15)2/h6-10,18H,4-5H2,1-3H3,(H,19,25)(H,20,24)(H,21,26)/b18-11+
InChIKeyDYOKNOHLEDTWRT-WOJGMQOQSA-N
MW358.40 g/mol
LogP1.34
Rot. Bonds8

About 4-formamido-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

4-formamido-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 158064861) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-formamido-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-formamido-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
PubChem CID158064861
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name4-formamido-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
SMILES[H]/N=C(\C)CCNC(=O)c1cc(NC(=O)c2cc(NC=O)cn2C)cn1C
InChIInChI=1S/C17H22N6O3/c1-11(18)4-5-19-16(25)14-7-13(9-23(14)3)21-17(26)15-6-12(20-10-24)8-22(15)2/h6-10,18H,4-5H2,1-3H3,(H,19,25)(H,20,24)(H,21,26)/b18-11+
InChIKeyDYOKNOHLEDTWRT-WOJGMQOQSA-N
XLogP1.34
TPSA121.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 58831529
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide
CID 157481422
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-(methanethioylamino)-1-methylpyrrole-2-carboxamide
CID 3037891
N-(3-amino-3-iminopropyl)-4-[[4-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride
CID 14563221
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
N-[2-(dimethylamino)ethyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
CID 102047568
(E)-4-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobut-2-enoic acid
CID 5471686
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
N-[5-[[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;hydrochloride
CID 90674922
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-chloroprop-2-enyl]amino]-1-methylpyrrole-2-carboxamide
CID 101056337
N-[5-[[5-[(2-carbamimidoylphenyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide
CID 3054317
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;7-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid
CID 11564304

Frequently Asked Questions

What is the IUPAC name of 4-formamido-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-formamido-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (CID 158064861) is 4-formamido-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-formamido-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-formamido-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is [H]/N=C(\C)CCNC(=O)c1cc(NC(=O)c2cc(NC=O)cn2C)cn1C.
What is the InChIKey of 4-formamido-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is DYOKNOHLEDTWRT-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-11(18)4-5-19-16(25)14-7-13(9-23(14)3)21-17(26)15-6-12(20-10-24)8-22(15)2/h6-10,18H,4-5H2,1-3H3,(H,19,25)(H,20,24)(H,21,26)/b18-11+.
What are the key properties of 4-formamido-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
4-formamido-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 1.34, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formamido-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 158064861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).