N-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide

C20H30N4O6 — CID 123259068

IUPACN-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCCNC(=O)Nc1ccc(CNC(=O)C(=O)CCNC(=O)C(O)C(C)(C)CO)cc1
InChIInChI=1S/C20H30N4O6/c1-4-21-19(30)24-14-7-5-13(6-8-14)11-23-17(28)15(26)9-10-22-18(29)16(27)20(2,3)12-25/h5-8,16,25,27H,4,9-12H2,1-3H3,(H,22,29)(H,23,28)(H2,21,24,30)
InChIKeyYHHJEFYQKSJXMQ-UHFFFAOYSA-N
MW422.48 g/mol
LogP-0.10
Rot. Bonds11

About N-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide

N-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide (PubChem CID 123259068) has the molecular formula C20H30N4O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is N-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
PubChem CID123259068
Molecular FormulaC20H30N4O6
Molecular Weight422.48 g/mol
Exact Mass422.22
IUPAC NameN-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCCNC(=O)Nc1ccc(CNC(=O)C(=O)CCNC(=O)C(O)C(C)(C)CO)cc1
InChIInChI=1S/C20H30N4O6/c1-4-21-19(30)24-14-7-5-13(6-8-14)11-23-17(28)15(26)9-10-22-18(29)16(27)20(2,3)12-25/h5-8,16,25,27H,4,9-12H2,1-3H3,(H,22,29)(H,23,28)(H2,21,24,30)
InChIKeyYHHJEFYQKSJXMQ-UHFFFAOYSA-N
XLogP-0.10
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 5-0.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide with MolForge

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Related Compounds

N-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 118353377
N-[4-(benzylamino)-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 118272081
4-[[(2R)-1,4-dihydroxy-2,3,3-trimethylbutyl]amino]-2-oxo-N-[[4-(phenylcarbamoylamino)phenyl]methyl]butanamide
CID 144594671
(2R)-N-[6-[4-(butanoylamino)phenyl]-3,4-dioxohexyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 159197025
2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide
CID 123600266
(2R)-N-[3-(benzylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 25172418
4-[[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]methyl]benzoate
CID 7335953
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 46830480
1-ethyl-3-(4-ethylphenyl)urea
CID 20721116
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 6997253
(2R)-2,4-dihydroxy-3,3-dimethyl-N-(6-naphthalen-1-yl-3,4-dioxohexyl)butanamide
CID 148588467
(2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide
CID 152816433

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The IUPAC name of N-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide (CID 123259068) is N-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide is CCNC(=O)Nc1ccc(CNC(=O)C(=O)CCNC(=O)C(O)C(C)(C)CO)cc1.
What is the InChIKey of N-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The InChIKey is YHHJEFYQKSJXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O6/c1-4-21-19(30)24-14-7-5-13(6-8-14)11-23-17(28)15(26)9-10-22-18(29)16(27)20(2,3)12-25/h5-8,16,25,27H,4,9-12H2,1-3H3,(H,22,29)(H,23,28)(H2,21,24,30).
What are the key properties of N-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
N-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide has a molecular weight of 422.48 g/mol, XLogP of -0.10, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 123259068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).