[[5-(cyclopropylcarbamoyl)-N-[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-2-methylanilino]-hydroxymethoxy]methyl 2-hydroxypropanoate

C26H34N6O7 — CID 143537452

IUPAC[[5-(cyclopropylcarbamoyl)-N-[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-2-methylanilino]-hydroxymethoxy]methyl 2-hydroxypropanoate
SMILES[H]/N=C/N=C(\c1[nH]cc(C(=O)NCC)c1C)N(c1cc(C(=O)NC2CC2)ccc1C)C(O)OCOC(=O)C(C)O
InChIInChI=1S/C26H34N6O7/c1-5-28-24(35)19-11-29-21(15(19)3)22(30-12-27)32(26(37)39-13-38-25(36)16(4)33)20-10-17(7-6-14(20)2)23(34)31-18-8-9-18/h6-7,10-12,16,18,26-27,29,33,37H,5,8-9,13H2,1-4H3,(H,28,35)(H,31,34)/b27-12+,30-22+
InChIKeyVMMCYIUTHXJOAY-QBBWENEFSA-N
MW542.59 g/mol
LogP1.31
Rot. Bonds12

About [[5-(cyclopropylcarbamoyl)-N-[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-2-methylanilino]-hydroxymethoxy]methyl 2-hydroxypropanoate

[[5-(cyclopropylcarbamoyl)-N-[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-2-methylanilino]-hydroxymethoxy]methyl 2-hydroxypropanoate (PubChem CID 143537452) has the molecular formula C26H34N6O7 and a molecular weight of 542.59 g/mol. Its IUPAC name is [[5-(cyclopropylcarbamoyl)-N-[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-2-methylanilino]-hydroxymethoxy]methyl 2-hydroxypropanoate.

Molecular Properties

Compound Name[[5-(cyclopropylcarbamoyl)-N-[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-2-methylanilino]-hydroxymethoxy]methyl 2-hydroxypropanoate
PubChem CID143537452
Molecular FormulaC26H34N6O7
Molecular Weight542.59 g/mol
Exact Mass542.25
IUPAC Name[[5-(cyclopropylcarbamoyl)-N-[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-2-methylanilino]-hydroxymethoxy]methyl 2-hydroxypropanoate
SMILES[H]/N=C/N=C(\c1[nH]cc(C(=O)NCC)c1C)N(c1cc(C(=O)NC2CC2)ccc1C)C(O)OCOC(=O)C(C)O
InChIInChI=1S/C26H34N6O7/c1-5-28-24(35)19-11-29-21(15(19)3)22(30-12-27)32(26(37)39-13-38-25(36)16(4)33)20-10-17(7-6-14(20)2)23(34)31-18-8-9-18/h6-7,10-12,16,18,26-27,29,33,37H,5,8-9,13H2,1-4H3,(H,28,35)(H,31,34)/b27-12+,30-22+
InChIKeyVMMCYIUTHXJOAY-QBBWENEFSA-N
XLogP1.31
TPSA189.43 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 51.31
H-Bond Donors ≤ 56
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

(E)-4-[[[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 159549924
[N-[4-(cyclopropylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-5-(ethylcarbamoyl)-2-methylanilino]oxymethoxymethyl 2-hydroxypropanoate
CID 89331939
[[[5-(cyclopropylcarbamoyl)-2-methyl-N-[[2-(4-phosphonooxyphenyl)acetyl]oxymethoxycarbonyl]anilino]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]amino]methylideneazanide
CID 143537445
[[5-[(E)-N'-(1-aminoethyl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxypropanoate
CID 143537442
(E)-4-[[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 136606851
[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]carbamoyl]oxymethyl 2-hydroxypropanoate
CID 89332189
[[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-cyclopropylcarbamoyl]oxymethyl 2-aminopropanoate
CID 143537238
[[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-[2-methyl-5-(propylcarbamoyl)phenyl]carbamoyl]oxymethyl 2-aminopropanoate
CID 89332168
phosphonooxymethyl N-[3-[[amino-[4-(cyclopropylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]methylidene]amino]-4-methylbenzoyl]-N-cyclopropylcarbamate
CID 136606989
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-(cyclopropylcarbamoyl)-2-methylphenyl]-[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 4-hydroxybenzoate
CID 89162746
(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

Frequently Asked Questions

What is the IUPAC name of [[5-(cyclopropylcarbamoyl)-N-[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-2-methylanilino]-hydroxymethoxy]methyl 2-hydroxypropanoate?
The IUPAC name of [[5-(cyclopropylcarbamoyl)-N-[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-2-methylanilino]-hydroxymethoxy]methyl 2-hydroxypropanoate (CID 143537452) is [[5-(cyclopropylcarbamoyl)-N-[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-2-methylanilino]-hydroxymethoxy]methyl 2-hydroxypropanoate.
What is the SMILES notation for [[5-(cyclopropylcarbamoyl)-N-[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-2-methylanilino]-hydroxymethoxy]methyl 2-hydroxypropanoate?
The canonical SMILES for [[5-(cyclopropylcarbamoyl)-N-[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-2-methylanilino]-hydroxymethoxy]methyl 2-hydroxypropanoate is [H]/N=C/N=C(\c1[nH]cc(C(=O)NCC)c1C)N(c1cc(C(=O)NC2CC2)ccc1C)C(O)OCOC(=O)C(C)O.
What is the InChIKey of [[5-(cyclopropylcarbamoyl)-N-[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-2-methylanilino]-hydroxymethoxy]methyl 2-hydroxypropanoate?
The InChIKey is VMMCYIUTHXJOAY-QBBWENEFSA-N. The full InChI is InChI=1S/C26H34N6O7/c1-5-28-24(35)19-11-29-21(15(19)3)22(30-12-27)32(26(37)39-13-38-25(36)16(4)33)20-10-17(7-6-14(20)2)23(34)31-18-8-9-18/h6-7,10-12,16,18,26-27,29,33,37H,5,8-9,13H2,1-4H3,(H,28,35)(H,31,34)/b27-12+,30-22+.
What are the key properties of [[5-(cyclopropylcarbamoyl)-N-[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-2-methylanilino]-hydroxymethoxy]methyl 2-hydroxypropanoate?
[[5-(cyclopropylcarbamoyl)-N-[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-2-methylanilino]-hydroxymethoxy]methyl 2-hydroxypropanoate has a molecular weight of 542.59 g/mol, XLogP of 1.31, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(cyclopropylcarbamoyl)-N-[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-2-methylanilino]-hydroxymethoxy]methyl 2-hydroxypropanoate is sourced from PubChem (CID 143537452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).