[cyclopropyl-[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]carbamoyl]oxymethyl 4-hydroxybenzoate

C31H33N5O7 — CID 89331847

IUPAC[cyclopropyl-[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]carbamoyl]oxymethyl 4-hydroxybenzoate
SMILESCc1ccc(C(=O)NC2CC2)cc1/N=C(\N)c1c(C)c(C(=O)N(C(=O)OCOC(=O)c2ccc(O)cc2)C2CC2)cn1C
InChIInChI=1S/C31H33N5O7/c1-17-4-5-20(28(38)33-21-8-9-21)14-25(17)34-27(32)26-18(2)24(15-35(26)3)29(39)36(22-10-11-22)31(41)43-16-42-30(40)19-6-12-23(37)13-7-19/h4-7,12-15,21-22,37H,8-11,16H2,1-3H3,(H2,32,34)(H,33,38)
InChIKeyXCJZCNIBBAQTLP-UHFFFAOYSA-N
MW587.63 g/mol
LogP3.83
Rot. Bonds9

About [cyclopropyl-[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]carbamoyl]oxymethyl 4-hydroxybenzoate

[cyclopropyl-[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]carbamoyl]oxymethyl 4-hydroxybenzoate (PubChem CID 89331847) has the molecular formula C31H33N5O7 and a molecular weight of 587.63 g/mol. Its IUPAC name is [cyclopropyl-[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]carbamoyl]oxymethyl 4-hydroxybenzoate.

Molecular Properties

Compound Name[cyclopropyl-[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]carbamoyl]oxymethyl 4-hydroxybenzoate
PubChem CID89331847
Molecular FormulaC31H33N5O7
Molecular Weight587.63 g/mol
Exact Mass587.24
IUPAC Name[cyclopropyl-[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]carbamoyl]oxymethyl 4-hydroxybenzoate
SMILESCc1ccc(C(=O)NC2CC2)cc1/N=C(\N)c1c(C)c(C(=O)N(C(=O)OCOC(=O)c2ccc(O)cc2)C2CC2)cn1C
InChIInChI=1S/C31H33N5O7/c1-17-4-5-20(28(38)33-21-8-9-21)14-25(17)34-27(32)26-18(2)24(15-35(26)3)29(39)36(22-10-11-22)31(41)43-16-42-30(40)19-6-12-23(37)13-7-19/h4-7,12-15,21-22,37H,8-11,16H2,1-3H3,(H2,32,34)(H,33,38)
InChIKeyXCJZCNIBBAQTLP-UHFFFAOYSA-N
XLogP3.83
TPSA165.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.63
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 [cyclopropyl-[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]carbamoyl]oxymethyl 4-hydroxybenzoate?
The IUPAC name of [cyclopropyl-[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]carbamoyl]oxymethyl 4-hydroxybenzoate (CID 89331847) is [cyclopropyl-[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]carbamoyl]oxymethyl 4-hydroxybenzoate.
What is the SMILES notation for [cyclopropyl-[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]carbamoyl]oxymethyl 4-hydroxybenzoate?
The canonical SMILES for [cyclopropyl-[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]carbamoyl]oxymethyl 4-hydroxybenzoate is Cc1ccc(C(=O)NC2CC2)cc1/N=C(\N)c1c(C)c(C(=O)N(C(=O)OCOC(=O)c2ccc(O)cc2)C2CC2)cn1C.
What is the InChIKey of [cyclopropyl-[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]carbamoyl]oxymethyl 4-hydroxybenzoate?
The InChIKey is XCJZCNIBBAQTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O7/c1-17-4-5-20(28(38)33-21-8-9-21)14-25(17)34-27(32)26-18(2)24(15-35(26)3)29(39)36(22-10-11-22)31(41)43-16-42-30(40)19-6-12-23(37)13-7-19/h4-7,12-15,21-22,37H,8-11,16H2,1-3H3,(H2,32,34)(H,33,38).
What are the key properties of [cyclopropyl-[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]carbamoyl]oxymethyl 4-hydroxybenzoate?
[cyclopropyl-[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]carbamoyl]oxymethyl 4-hydroxybenzoate has a molecular weight of 587.63 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclopropyl-[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]carbamoyl]oxymethyl 4-hydroxybenzoate is sourced from PubChem (CID 89331847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).