(6S,8R)-N-[(4-carbamimidoylphenyl)methyl]-8-ethyl-8-methyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide

C22H30N6O2 — CID 71568403

IUPAC(6S,8R)-N-[(4-carbamimidoylphenyl)methyl]-8-ethyl-8-methyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@](C)(CC)c3ncc(NCCC)c(=O)n32)cc1
InChIInChI=1S/C22H30N6O2/c1-4-10-25-16-13-27-21-22(3,5-2)11-17(28(21)20(16)30)19(29)26-12-14-6-8-15(9-7-14)18(23)24/h6-9,13,17,25H,4-5,10-12H2,1-3H3,(H3,23,24)(H,26,29)/t17-,22+/m0/s1
InChIKeySQPZLONZBQGPJQ-HTAPYJJXSA-N
MW410.52 g/mol
LogP2.28
Rot. Bonds8

About (6S,8R)-N-[(4-carbamimidoylphenyl)methyl]-8-ethyl-8-methyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide

(6S,8R)-N-[(4-carbamimidoylphenyl)methyl]-8-ethyl-8-methyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 71568403) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (6S,8R)-N-[(4-carbamimidoylphenyl)methyl]-8-ethyl-8-methyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(6S,8R)-N-[(4-carbamimidoylphenyl)methyl]-8-ethyl-8-methyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide
PubChem CID71568403
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name(6S,8R)-N-[(4-carbamimidoylphenyl)methyl]-8-ethyl-8-methyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@](C)(CC)c3ncc(NCCC)c(=O)n32)cc1
InChIInChI=1S/C22H30N6O2/c1-4-10-25-16-13-27-21-22(3,5-2)11-17(28(21)20(16)30)19(29)26-12-14-6-8-15(9-7-14)18(23)24/h6-9,13,17,25H,4-5,10-12H2,1-3H3,(H3,23,24)(H,26,29)/t17-,22+/m0/s1
InChIKeySQPZLONZBQGPJQ-HTAPYJJXSA-N
XLogP2.28
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S,8R)-N-[(4-carbamimidoylphenyl)methyl]-8-ethyl-8-methyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid 4-carbamimidoyl-benzylamide
CID 10453194
3-Cyclohexyl-D-Alanyl-N-[(4-Carbamimidoylphenyl)methyl]-L-Prolinamide
CID 127053575
1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide
CID 25113128
N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
CID 25113617
(6s)-N-(4-Carbamimidoylbenzyl)-1-Chloro-3-(Cyclobutylamino)-8,8-Diethyl-4-Oxo-4,6,7,8-Tetrahydropyrrolo[1,2-A]pyrazine-6-Carboxamide
CID 11754502
1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
CID 25113616
1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 44237083
1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 44237084
N-(4-Carbamimidoyl-benzyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 10273521
Ac-Leu-Pro-Leu-Leu-Arg-Val-Lys-NHBn(4-amidino)
CID 137645351
(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 9803848
(6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 10004019

Frequently Asked Questions

What is the IUPAC name of (6S,8R)-N-[(4-carbamimidoylphenyl)methyl]-8-ethyl-8-methyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (6S,8R)-N-[(4-carbamimidoylphenyl)methyl]-8-ethyl-8-methyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 71568403) is (6S,8R)-N-[(4-carbamimidoylphenyl)methyl]-8-ethyl-8-methyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (6S,8R)-N-[(4-carbamimidoylphenyl)methyl]-8-ethyl-8-methyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (6S,8R)-N-[(4-carbamimidoylphenyl)methyl]-8-ethyl-8-methyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@](C)(CC)c3ncc(NCCC)c(=O)n32)cc1.
What is the InChIKey of (6S,8R)-N-[(4-carbamimidoylphenyl)methyl]-8-ethyl-8-methyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is SQPZLONZBQGPJQ-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-4-10-25-16-13-27-21-22(3,5-2)11-17(28(21)20(16)30)19(29)26-12-14-6-8-15(9-7-14)18(23)24/h6-9,13,17,25H,4-5,10-12H2,1-3H3,(H3,23,24)(H,26,29)/t17-,22+/m0/s1.
What are the key properties of (6S,8R)-N-[(4-carbamimidoylphenyl)methyl]-8-ethyl-8-methyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide?
(6S,8R)-N-[(4-carbamimidoylphenyl)methyl]-8-ethyl-8-methyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 2.28, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-N-[(4-carbamimidoylphenyl)methyl]-8-ethyl-8-methyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 71568403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).