4-(2,5-dihydroxypyrrol-1-yl)-N-[2,2-dimethylpropyl(methylcarbamoyl)carbamoyl]-N-(3-methylbutyl)butanamide

C21H36N4O5 — CID 91616517

IUPAC4-(2,5-dihydroxypyrrol-1-yl)-N-[2,2-dimethylpropyl(methylcarbamoyl)carbamoyl]-N-(3-methylbutyl)butanamide
SMILESCNC(=O)N(CC(C)(C)C)C(=O)N(CCC(C)C)C(=O)CCCn1c(O)ccc1O
InChIInChI=1S/C21H36N4O5/c1-15(2)11-13-24(20(30)25(19(29)22-6)14-21(3,4)5)16(26)8-7-12-23-17(27)9-10-18(23)28/h9-10,15,27-28H,7-8,11-14H2,1-6H3,(H,22,29)
InChIKeySCFGOQSCGNWTHU-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.36
Rot. Bonds8

About 4-(2,5-dihydroxypyrrol-1-yl)-N-[2,2-dimethylpropyl(methylcarbamoyl)carbamoyl]-N-(3-methylbutyl)butanamide

4-(2,5-dihydroxypyrrol-1-yl)-N-[2,2-dimethylpropyl(methylcarbamoyl)carbamoyl]-N-(3-methylbutyl)butanamide (PubChem CID 91616517) has the molecular formula C21H36N4O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-(2,5-dihydroxypyrrol-1-yl)-N-[2,2-dimethylpropyl(methylcarbamoyl)carbamoyl]-N-(3-methylbutyl)butanamide.

Molecular Properties

Compound Name4-(2,5-dihydroxypyrrol-1-yl)-N-[2,2-dimethylpropyl(methylcarbamoyl)carbamoyl]-N-(3-methylbutyl)butanamide
PubChem CID91616517
Molecular FormulaC21H36N4O5
Molecular Weight424.54 g/mol
Exact Mass424.27
IUPAC Name4-(2,5-dihydroxypyrrol-1-yl)-N-[2,2-dimethylpropyl(methylcarbamoyl)carbamoyl]-N-(3-methylbutyl)butanamide
SMILESCNC(=O)N(CC(C)(C)C)C(=O)N(CCC(C)C)C(=O)CCCn1c(O)ccc1O
InChIInChI=1S/C21H36N4O5/c1-15(2)11-13-24(20(30)25(19(29)22-6)14-21(3,4)5)16(26)8-7-12-23-17(27)9-10-18(23)28/h9-10,15,27-28H,7-8,11-14H2,1-6H3,(H,22,29)
InChIKeySCFGOQSCGNWTHU-UHFFFAOYSA-N
XLogP3.36
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(2,5-dihydroxypyrrol-1-yl)pentyl]-5-fluoro-2,4-dioxopyrimidine-1-carboxamide
CID 54505583
4-(2,5-dihydroxypyrrol-1-yl)-N-methylbutanamide
CID 90861012
4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-methylbutanamide
CID 91091349
3-(2,5-dihydroxypyrrol-1-yl)-N-ethylpropanamide
CID 123746546
5-(2,5-Dihydroxy-3-methylpyrrol-1-yl)pyrrolidin-2-one
CID 150902891

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydroxypyrrol-1-yl)-N-[2,2-dimethylpropyl(methylcarbamoyl)carbamoyl]-N-(3-methylbutyl)butanamide?
The IUPAC name of 4-(2,5-dihydroxypyrrol-1-yl)-N-[2,2-dimethylpropyl(methylcarbamoyl)carbamoyl]-N-(3-methylbutyl)butanamide (CID 91616517) is 4-(2,5-dihydroxypyrrol-1-yl)-N-[2,2-dimethylpropyl(methylcarbamoyl)carbamoyl]-N-(3-methylbutyl)butanamide.
What is the SMILES notation for 4-(2,5-dihydroxypyrrol-1-yl)-N-[2,2-dimethylpropyl(methylcarbamoyl)carbamoyl]-N-(3-methylbutyl)butanamide?
The canonical SMILES for 4-(2,5-dihydroxypyrrol-1-yl)-N-[2,2-dimethylpropyl(methylcarbamoyl)carbamoyl]-N-(3-methylbutyl)butanamide is CNC(=O)N(CC(C)(C)C)C(=O)N(CCC(C)C)C(=O)CCCn1c(O)ccc1O.
What is the InChIKey of 4-(2,5-dihydroxypyrrol-1-yl)-N-[2,2-dimethylpropyl(methylcarbamoyl)carbamoyl]-N-(3-methylbutyl)butanamide?
The InChIKey is SCFGOQSCGNWTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O5/c1-15(2)11-13-24(20(30)25(19(29)22-6)14-21(3,4)5)16(26)8-7-12-23-17(27)9-10-18(23)28/h9-10,15,27-28H,7-8,11-14H2,1-6H3,(H,22,29).
What are the key properties of 4-(2,5-dihydroxypyrrol-1-yl)-N-[2,2-dimethylpropyl(methylcarbamoyl)carbamoyl]-N-(3-methylbutyl)butanamide?
4-(2,5-dihydroxypyrrol-1-yl)-N-[2,2-dimethylpropyl(methylcarbamoyl)carbamoyl]-N-(3-methylbutyl)butanamide has a molecular weight of 424.54 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydroxypyrrol-1-yl)-N-[2,2-dimethylpropyl(methylcarbamoyl)carbamoyl]-N-(3-methylbutyl)butanamide is sourced from PubChem (CID 91616517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).