4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethoxy]-4-oxobutanoic acid

C28H34N6O8 — CID 143537269

IUPAC4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethoxy]-4-oxobutanoic acid
SMILESCCCNC(=O)c1ccc(C)c(/N=C(\N=C\N)c2[nH]cc(C(=O)N(C(=O)OCOC(=O)CCC(=O)O)C3CC3)c2C)c1
InChIInChI=1S/C28H34N6O8/c1-4-11-30-26(38)18-6-5-16(2)21(12-18)33-25(32-14-29)24-17(3)20(13-31-24)27(39)34(19-7-8-19)28(40)42-15-41-23(37)10-9-22(35)36/h5-6,12-14,19,31H,4,7-11,15H2,1-3H3,(H,30,38)(H,35,36)(H2,29,32,33)
InChIKeyJOTVDWKMVAJDQR-UHFFFAOYSA-N
MW582.61 g/mol
LogP2.94
Rot. Bonds12

About 4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethoxy]-4-oxobutanoic acid

4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethoxy]-4-oxobutanoic acid (PubChem CID 143537269) has the molecular formula C28H34N6O8 and a molecular weight of 582.61 g/mol. Its IUPAC name is 4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethoxy]-4-oxobutanoic acid
PubChem CID143537269
Molecular FormulaC28H34N6O8
Molecular Weight582.61 g/mol
Exact Mass582.24
IUPAC Name4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethoxy]-4-oxobutanoic acid
SMILESCCCNC(=O)c1ccc(C)c(/N=C(\N=C\N)c2[nH]cc(C(=O)N(C(=O)OCOC(=O)CCC(=O)O)C3CC3)c2C)c1
InChIInChI=1S/C28H34N6O8/c1-4-11-30-26(38)18-6-5-16(2)21(12-18)33-25(32-14-29)24-17(3)20(13-31-24)27(39)34(19-7-8-19)28(40)42-15-41-23(37)10-9-22(35)36/h5-6,12-14,19,31H,4,7-11,15H2,1-3H3,(H,30,38)(H,35,36)(H2,29,32,33)
InChIKeyJOTVDWKMVAJDQR-UHFFFAOYSA-N
XLogP2.94
TPSA205.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.61
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethoxy]-4-oxobutanoic acid (CID 143537269) is 4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethoxy]-4-oxobutanoic acid is CCCNC(=O)c1ccc(C)c(/N=C(\N=C\N)c2[nH]cc(C(=O)N(C(=O)OCOC(=O)CCC(=O)O)C3CC3)c2C)c1.
What is the InChIKey of 4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethoxy]-4-oxobutanoic acid?
The InChIKey is JOTVDWKMVAJDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O8/c1-4-11-30-26(38)18-6-5-16(2)21(12-18)33-25(32-14-29)24-17(3)20(13-31-24)27(39)34(19-7-8-19)28(40)42-15-41-23(37)10-9-22(35)36/h5-6,12-14,19,31H,4,7-11,15H2,1-3H3,(H,30,38)(H,35,36)(H2,29,32,33).
What are the key properties of 4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethoxy]-4-oxobutanoic acid?
4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethoxy]-4-oxobutanoic acid has a molecular weight of 582.61 g/mol, XLogP of 2.94, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 143537269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).