N-(1-amino-1-oxopropan-2-yl)-4,5-dihydroxy-3-[[3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide

C16H28N4O5 — CID 3535141

IUPACN-(1-amino-1-oxopropan-2-yl)-4,5-dihydroxy-3-[[3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide
SMILESCNC(C(=O)NC1C=C(C(=O)NC(C)C(N)=O)CC(O)C1O)C(C)C
InChIInChI=1S/C16H28N4O5/c1-7(2)12(18-4)16(25)20-10-5-9(6-11(21)13(10)22)15(24)19-8(3)14(17)23/h5,7-8,10-13,18,21-22H,6H2,1-4H3,(H2,17,23)(H,19,24)(H,20,25)
InChIKeyHICSKBYWDSHPQA-UHFFFAOYSA-N
MW356.42 g/mol
LogP-2.24
Rot. Bonds7

About N-(1-amino-1-oxopropan-2-yl)-4,5-dihydroxy-3-[[3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide

N-(1-amino-1-oxopropan-2-yl)-4,5-dihydroxy-3-[[3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide (PubChem CID 3535141) has the molecular formula C16H28N4O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-4,5-dihydroxy-3-[[3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-4,5-dihydroxy-3-[[3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide
PubChem CID3535141
Molecular FormulaC16H28N4O5
Molecular Weight356.42 g/mol
Exact Mass356.21
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-4,5-dihydroxy-3-[[3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide
SMILESCNC(C(=O)NC1C=C(C(=O)NC(C)C(N)=O)CC(O)C1O)C(C)C
InChIInChI=1S/C16H28N4O5/c1-7(2)12(18-4)16(25)20-10-5-9(6-11(21)13(10)22)15(24)19-8(3)14(17)23/h5,7-8,10-13,18,21-22H,6H2,1-4H3,(H2,17,23)(H,19,24)(H,20,25)
InChIKeyHICSKBYWDSHPQA-UHFFFAOYSA-N
XLogP-2.24
TPSA153.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 5-2.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-4,5-dihydroxy-3-[[3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-4,5-dihydroxy-3-[[3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide (CID 3535141) is N-(1-amino-1-oxopropan-2-yl)-4,5-dihydroxy-3-[[3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-4,5-dihydroxy-3-[[3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-4,5-dihydroxy-3-[[3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide is CNC(C(=O)NC1C=C(C(=O)NC(C)C(N)=O)CC(O)C1O)C(C)C.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-4,5-dihydroxy-3-[[3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide?
The InChIKey is HICSKBYWDSHPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O5/c1-7(2)12(18-4)16(25)20-10-5-9(6-11(21)13(10)22)15(24)19-8(3)14(17)23/h5,7-8,10-13,18,21-22H,6H2,1-4H3,(H2,17,23)(H,19,24)(H,20,25).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-4,5-dihydroxy-3-[[3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide?
N-(1-amino-1-oxopropan-2-yl)-4,5-dihydroxy-3-[[3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide has a molecular weight of 356.42 g/mol, XLogP of -2.24, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-4,5-dihydroxy-3-[[3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 3535141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).