ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid

C21H27N5O4 — CID 136606938

IUPACethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid
SMILESCCCNC(=O)c1ccc(C)c(/N=C(\N)c2[nH]cc(C(=O)N(CC)C(=O)O)c2C)c1
InChIInChI=1S/C21H27N5O4/c1-5-9-23-19(27)14-8-7-12(3)16(10-14)25-18(22)17-13(4)15(11-24-17)20(28)26(6-2)21(29)30/h7-8,10-11,24H,5-6,9H2,1-4H3,(H2,22,25)(H,23,27)(H,29,30)
InChIKeyHPQYCWWKUDYFQN-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.95
Rot. Bonds7

About ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid

ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid (PubChem CID 136606938) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid.

Molecular Properties

Compound Nameethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid
PubChem CID136606938
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Nameethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid
SMILESCCCNC(=O)c1ccc(C)c(/N=C(\N)c2[nH]cc(C(=O)N(CC)C(=O)O)c2C)c1
InChIInChI=1S/C21H27N5O4/c1-5-9-23-19(27)14-8-7-12(3)16(10-14)25-18(22)17-13(4)15(11-24-17)20(28)26(6-2)21(29)30/h7-8,10-11,24H,5-6,9H2,1-4H3,(H2,22,25)(H,23,27)(H,29,30)
InChIKeyHPQYCWWKUDYFQN-UHFFFAOYSA-N
XLogP2.95
TPSA140.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate
CID 136606862
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
[[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate
CID 136606840
(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
[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate
CID 136606975
[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate
CID 136606879
[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate
CID 143537418
[[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-ethylcarbamoyl]oxymethyl 2-hydroxyacetate
CID 143537390
phosphonooxymethyl N-[3-[[amino-[4-(cyclopropylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]methylidene]amino]-4-methylbenzoyl]-N-cyclopropylcarbamate
CID 136606989
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

Frequently Asked Questions

What is the IUPAC name of ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid?
The IUPAC name of ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid (CID 136606938) is ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid.
What is the SMILES notation for ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid?
The canonical SMILES for ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid is CCCNC(=O)c1ccc(C)c(/N=C(\N)c2[nH]cc(C(=O)N(CC)C(=O)O)c2C)c1.
What is the InChIKey of ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid?
The InChIKey is HPQYCWWKUDYFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-5-9-23-19(27)14-8-7-12(3)16(10-14)25-18(22)17-13(4)15(11-24-17)20(28)26(6-2)21(29)30/h7-8,10-11,24H,5-6,9H2,1-4H3,(H2,22,25)(H,23,27)(H,29,30).
What are the key properties of ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid?
ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid has a molecular weight of 413.48 g/mol, XLogP of 2.95, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid is sourced from PubChem (CID 136606938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).