bis(5-[[5-(acetamidocarbamoyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-N'-acetyl-4-ethyl-3-methyl-1H-pyrrole-2-carbohydrazide);oxolane

C58H92N12O12 — CID 139198447

IUPACbis(5-[[5-(acetamidocarbamoyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-N'-acetyl-4-ethyl-3-methyl-1H-pyrrole-2-carbohydrazide);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CCc1c(Cc2[nH]c(C(=O)NNC(C)=O)c(C)c2CC)[nH]c(C(=O)NNC(C)=O)c1C.CCc1c(Cc2[nH]c(C(=O)NNC(C)=O)c(C)c2CC)[nH]c(C(=O)NNC(C)=O)c1C
InChIInChI=1S/2C21H30N6O4.4C4H8O/c2*1-7-14-10(3)18(20(30)26-24-12(5)28)22-16(14)9-17-15(8-2)11(4)19(23-17)21(31)27-25-13(6)29;4*1-2-4-5-3-1/h2*22-23H,7-9H2,1-6H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31);4*1-4H2
InChIKeyJWKKVRSBZUCLMW-UHFFFAOYSA-N
MW1149.45 g/mol
LogP5.66
Rot. Bonds12

About bis(5-[[5-(acetamidocarbamoyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-N'-acetyl-4-ethyl-3-methyl-1H-pyrrole-2-carbohydrazide);oxolane

bis(5-[[5-(acetamidocarbamoyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-N'-acetyl-4-ethyl-3-methyl-1H-pyrrole-2-carbohydrazide);oxolane (PubChem CID 139198447) has the molecular formula C58H92N12O12 and a molecular weight of 1149.45 g/mol. Its IUPAC name is bis(5-[[5-(acetamidocarbamoyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-N'-acetyl-4-ethyl-3-methyl-1H-pyrrole-2-carbohydrazide);oxolane.

Molecular Properties

Compound Namebis(5-[[5-(acetamidocarbamoyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-N'-acetyl-4-ethyl-3-methyl-1H-pyrrole-2-carbohydrazide);oxolane
PubChem CID139198447
Molecular FormulaC58H92N12O12
Molecular Weight1149.45 g/mol
Exact Mass1148.70
IUPAC Namebis(5-[[5-(acetamidocarbamoyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-N'-acetyl-4-ethyl-3-methyl-1H-pyrrole-2-carbohydrazide);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CCc1c(Cc2[nH]c(C(=O)NNC(C)=O)c(C)c2CC)[nH]c(C(=O)NNC(C)=O)c1C.CCc1c(Cc2[nH]c(C(=O)NNC(C)=O)c(C)c2CC)[nH]c(C(=O)NNC(C)=O)c1C
InChIInChI=1S/2C21H30N6O4.4C4H8O/c2*1-7-14-10(3)18(20(30)26-24-12(5)28)22-16(14)9-17-15(8-2)11(4)19(23-17)21(31)27-25-13(6)29;4*1-2-4-5-3-1/h2*22-23H,7-9H2,1-6H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31);4*1-4H2
InChIKeyJWKKVRSBZUCLMW-UHFFFAOYSA-N
XLogP5.66
TPSA332.88 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001149.45
LogP ≤ 55.66
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(5-[[5-(acetamidocarbamoyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-N'-acetyl-4-ethyl-3-methyl-1H-pyrrole-2-carbohydrazide);oxolane?
The IUPAC name of bis(5-[[5-(acetamidocarbamoyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-N'-acetyl-4-ethyl-3-methyl-1H-pyrrole-2-carbohydrazide);oxolane (CID 139198447) is bis(5-[[5-(acetamidocarbamoyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-N'-acetyl-4-ethyl-3-methyl-1H-pyrrole-2-carbohydrazide);oxolane.
What is the SMILES notation for bis(5-[[5-(acetamidocarbamoyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-N'-acetyl-4-ethyl-3-methyl-1H-pyrrole-2-carbohydrazide);oxolane?
The canonical SMILES for bis(5-[[5-(acetamidocarbamoyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-N'-acetyl-4-ethyl-3-methyl-1H-pyrrole-2-carbohydrazide);oxolane is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CCc1c(Cc2[nH]c(C(=O)NNC(C)=O)c(C)c2CC)[nH]c(C(=O)NNC(C)=O)c1C.CCc1c(Cc2[nH]c(C(=O)NNC(C)=O)c(C)c2CC)[nH]c(C(=O)NNC(C)=O)c1C.
What is the InChIKey of bis(5-[[5-(acetamidocarbamoyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-N'-acetyl-4-ethyl-3-methyl-1H-pyrrole-2-carbohydrazide);oxolane?
The InChIKey is JWKKVRSBZUCLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H30N6O4.4C4H8O/c2*1-7-14-10(3)18(20(30)26-24-12(5)28)22-16(14)9-17-15(8-2)11(4)19(23-17)21(31)27-25-13(6)29;4*1-2-4-5-3-1/h2*22-23H,7-9H2,1-6H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31);4*1-4H2.
What are the key properties of bis(5-[[5-(acetamidocarbamoyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-N'-acetyl-4-ethyl-3-methyl-1H-pyrrole-2-carbohydrazide);oxolane?
bis(5-[[5-(acetamidocarbamoyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-N'-acetyl-4-ethyl-3-methyl-1H-pyrrole-2-carbohydrazide);oxolane has a molecular weight of 1149.45 g/mol, XLogP of 5.66, 12 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[[5-(acetamidocarbamoyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-N'-acetyl-4-ethyl-3-methyl-1H-pyrrole-2-carbohydrazide);oxolane is sourced from PubChem (CID 139198447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).