[(2R,3S,4R,5R)-5-[5-(N-butanoyl-N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate

C24H34N6O6 — CID 174029820

IUPAC[(2R,3S,4R,5R)-5-[5-(N-butanoyl-N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate
SMILES[H]/N=C/N=C(\NC(=O)CCC)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3(N)CCCCC3)[C@@H](O)[C@H]2O)[nH]1
InChIInChI=1S/C24H34N6O6/c1-2-6-18(31)30-22(28-14-26)15-7-8-17(29-15)24(13-25)21(34)20(33)16(36-24)12-35-19(32)11-23(27)9-4-3-5-10-23/h7-8,14,16,20-21,29,33-34H,2-6,9-12,27H2,1H3,(H2,26,28,30,31)/t16-,20-,21-,24+/m1/s1
InChIKeyOBMBAMFRYCGMLR-QBUJUVIBSA-N
MW502.57 g/mol
LogP0.72
Rot. Bonds9

About [(2R,3S,4R,5R)-5-[5-(N-butanoyl-N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate

[(2R,3S,4R,5R)-5-[5-(N-butanoyl-N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate (PubChem CID 174029820) has the molecular formula C24H34N6O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[5-(N-butanoyl-N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[5-(N-butanoyl-N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate
PubChem CID174029820
Molecular FormulaC24H34N6O6
Molecular Weight502.57 g/mol
Exact Mass502.25
IUPAC Name[(2R,3S,4R,5R)-5-[5-(N-butanoyl-N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate
SMILES[H]/N=C/N=C(\NC(=O)CCC)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3(N)CCCCC3)[C@@H](O)[C@H]2O)[nH]1
InChIInChI=1S/C24H34N6O6/c1-2-6-18(31)30-22(28-14-26)15-7-8-17(29-15)24(13-25)21(34)20(33)16(36-24)12-35-19(32)11-23(27)9-4-3-5-10-23/h7-8,14,16,20-21,29,33-34H,2-6,9-12,27H2,1H3,(H2,26,28,30,31)/t16-,20-,21-,24+/m1/s1
InChIKeyOBMBAMFRYCGMLR-QBUJUVIBSA-N
XLogP0.72
TPSA206.90 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 50.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 [(2R,3S,4R,5R)-5-[5-(N-butanoyl-N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate?
The IUPAC name of [(2R,3S,4R,5R)-5-[5-(N-butanoyl-N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate (CID 174029820) is [(2R,3S,4R,5R)-5-[5-(N-butanoyl-N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[5-(N-butanoyl-N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[5-(N-butanoyl-N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate is [H]/N=C/N=C(\NC(=O)CCC)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3(N)CCCCC3)[C@@H](O)[C@H]2O)[nH]1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[5-(N-butanoyl-N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate?
The InChIKey is OBMBAMFRYCGMLR-QBUJUVIBSA-N. The full InChI is InChI=1S/C24H34N6O6/c1-2-6-18(31)30-22(28-14-26)15-7-8-17(29-15)24(13-25)21(34)20(33)16(36-24)12-35-19(32)11-23(27)9-4-3-5-10-23/h7-8,14,16,20-21,29,33-34H,2-6,9-12,27H2,1H3,(H2,26,28,30,31)/t16-,20-,21-,24+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[5-(N-butanoyl-N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate?
[(2R,3S,4R,5R)-5-[5-(N-butanoyl-N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate has a molecular weight of 502.57 g/mol, XLogP of 0.72, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[5-(N-butanoyl-N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate is sourced from PubChem (CID 174029820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).