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

C26H33N7O6 — CID 143537238

IUPAC[[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethyl 2-aminopropanoate
SMILESCCNC(=O)c1ccc(C)c(/N=C(\N=C\N)c2[nH]cc(C(=O)N(C(=O)OCOC(=O)C(C)N)C3CC3)c2C)c1
InChIInChI=1S/C26H33N7O6/c1-5-29-23(34)17-7-6-14(2)20(10-17)32-22(31-12-27)21-15(3)19(11-30-21)24(35)33(18-8-9-18)26(37)39-13-38-25(36)16(4)28/h6-7,10-12,16,18,30H,5,8-9,13,28H2,1-4H3,(H,29,34)(H2,27,31,32)
InChIKeyMFLRHRDEGXCQSZ-UHFFFAOYSA-N
MW539.59 g/mol
LogP2.04
Rot. Bonds9

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

[[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethyl 2-aminopropanoate (PubChem CID 143537238) has the molecular formula C26H33N7O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is [[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethyl 2-aminopropanoate.

Molecular Properties

Compound Name[[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethyl 2-aminopropanoate
PubChem CID143537238
Molecular FormulaC26H33N7O6
Molecular Weight539.59 g/mol
Exact Mass539.25
IUPAC Name[[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethyl 2-aminopropanoate
SMILESCCNC(=O)c1ccc(C)c(/N=C(\N=C\N)c2[nH]cc(C(=O)N(C(=O)OCOC(=O)C(C)N)C3CC3)c2C)c1
InChIInChI=1S/C26H33N7O6/c1-5-29-23(34)17-7-6-14(2)20(10-17)32-22(31-12-27)21-15(3)19(11-30-21)24(35)33(18-8-9-18)26(37)39-13-38-25(36)16(4)28/h6-7,10-12,16,18,30H,5,8-9,13,28H2,1-4H3,(H,29,34)(H2,27,31,32)
InChIKeyMFLRHRDEGXCQSZ-UHFFFAOYSA-N
XLogP2.04
TPSA194.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 52.04
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 [[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethyl 2-aminopropanoate?
The IUPAC name of [[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethyl 2-aminopropanoate (CID 143537238) is [[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethyl 2-aminopropanoate.
What is the SMILES notation for [[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethyl 2-aminopropanoate?
The canonical SMILES for [[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethyl 2-aminopropanoate is CCNC(=O)c1ccc(C)c(/N=C(\N=C\N)c2[nH]cc(C(=O)N(C(=O)OCOC(=O)C(C)N)C3CC3)c2C)c1.
What is the InChIKey of [[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethyl 2-aminopropanoate?
The InChIKey is MFLRHRDEGXCQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O6/c1-5-29-23(34)17-7-6-14(2)20(10-17)32-22(31-12-27)21-15(3)19(11-30-21)24(35)33(18-8-9-18)26(37)39-13-38-25(36)16(4)28/h6-7,10-12,16,18,30H,5,8-9,13,28H2,1-4H3,(H,29,34)(H2,27,31,32).
What are the key properties of [[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethyl 2-aminopropanoate?
[[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethyl 2-aminopropanoate has a molecular weight of 539.59 g/mol, XLogP of 2.04, 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]-cyclopropylcarbamoyl]oxymethyl 2-aminopropanoate is sourced from PubChem (CID 143537238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).