[[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-ethylcarbamoyl]oxymethyl 2-hydroxyacetate

C24H30N6O7 — CID 143537390

IUPAC[[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-ethylcarbamoyl]oxymethyl 2-hydroxyacetate
SMILESCCNC(=O)c1ccc(C)c(/N=C(\N=C\N)c2[nH]cc(C(=O)N(CC)C(=O)OCOC(=O)CO)c2C)c1
InChIInChI=1S/C24H30N6O7/c1-5-26-22(33)16-8-7-14(3)18(9-16)29-21(28-12-25)20-15(4)17(10-27-20)23(34)30(6-2)24(35)37-13-36-19(32)11-31/h7-10,12,27,31H,5-6,11,13H2,1-4H3,(H,26,33)(H2,25,28,29)
InChIKeyUYQIOCSXWMYZAF-UHFFFAOYSA-N
MW514.54 g/mol
LogP1.54
Rot. Bonds9

About [[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-ethylcarbamoyl]oxymethyl 2-hydroxyacetate

[[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-ethylcarbamoyl]oxymethyl 2-hydroxyacetate (PubChem CID 143537390) has the molecular formula C24H30N6O7 and a molecular weight of 514.54 g/mol. Its IUPAC name is [[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-ethylcarbamoyl]oxymethyl 2-hydroxyacetate.

Molecular Properties

Compound Name[[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-ethylcarbamoyl]oxymethyl 2-hydroxyacetate
PubChem CID143537390
Molecular FormulaC24H30N6O7
Molecular Weight514.54 g/mol
Exact Mass514.22
IUPAC Name[[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-ethylcarbamoyl]oxymethyl 2-hydroxyacetate
SMILESCCNC(=O)c1ccc(C)c(/N=C(\N=C\N)c2[nH]cc(C(=O)N(CC)C(=O)OCOC(=O)CO)c2C)c1
InChIInChI=1S/C24H30N6O7/c1-5-26-22(33)16-8-7-14(3)18(9-16)29-21(28-12-25)20-15(4)17(10-27-20)23(34)30(6-2)24(35)37-13-36-19(32)11-31/h7-10,12,27,31H,5-6,11,13H2,1-4H3,(H,26,33)(H2,25,28,29)
InChIKeyUYQIOCSXWMYZAF-UHFFFAOYSA-N
XLogP1.54
TPSA188.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 51.54
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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Related Compounds

[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate
CID 143537418
(E)-4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 143537535
[[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethyl 2-aminopropanoate
CID 143537238
(E)-4-[[ethyl-[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 136606985
4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethoxy]-4-oxobutanoic acid
CID 143537269
phosphonooxymethyl N-[5-[N-(aminomethylidene)-N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-N-propylcarbamate
CID 143537321
[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate
CID 136606975
[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate
CID 136606862
ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid
CID 136606938
aminomethylidene-[C-[4-[ethyl-[(2-formamido-1-hydroxypropoxy)methoxycarbonyl]carbamoyl]-3-methyl-1H-pyrrol-2-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbonimidoyl]azanium
CID 143537414
N-(aminomethylidene)-N'-(5-amino-2-methylphenyl)-4-(1-ethoxyethenyl)-3-methyl-1H-pyrrole-2-carboximidamide
CID 142896081
[[5-[(E)-N'-(1-aminoethyl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxypropanoate
CID 143537442

Frequently Asked Questions

What is the IUPAC name of [[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-ethylcarbamoyl]oxymethyl 2-hydroxyacetate?
The IUPAC name of [[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-ethylcarbamoyl]oxymethyl 2-hydroxyacetate (CID 143537390) is [[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-ethylcarbamoyl]oxymethyl 2-hydroxyacetate.
What is the SMILES notation for [[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-ethylcarbamoyl]oxymethyl 2-hydroxyacetate?
The canonical SMILES for [[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-ethylcarbamoyl]oxymethyl 2-hydroxyacetate is CCNC(=O)c1ccc(C)c(/N=C(\N=C\N)c2[nH]cc(C(=O)N(CC)C(=O)OCOC(=O)CO)c2C)c1.
What is the InChIKey of [[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-ethylcarbamoyl]oxymethyl 2-hydroxyacetate?
The InChIKey is UYQIOCSXWMYZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O7/c1-5-26-22(33)16-8-7-14(3)18(9-16)29-21(28-12-25)20-15(4)17(10-27-20)23(34)30(6-2)24(35)37-13-36-19(32)11-31/h7-10,12,27,31H,5-6,11,13H2,1-4H3,(H,26,33)(H2,25,28,29).
What are the key properties of [[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-ethylcarbamoyl]oxymethyl 2-hydroxyacetate?
[[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-ethylcarbamoyl]oxymethyl 2-hydroxyacetate has a molecular weight of 514.54 g/mol, XLogP of 1.54, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-ethylcarbamoyl]oxymethyl 2-hydroxyacetate is sourced from PubChem (CID 143537390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).