N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-methyl-2-(methylamino)pentanoyl]amino]cyclohexane-1-carboxamide

C20H38N4O6 — CID 3850813

IUPACN-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-methyl-2-(methylamino)pentanoyl]amino]cyclohexane-1-carboxamide
SMILESCNC(CC(C)C)C(=O)NC1CC(O)(C(=O)NC(CC(C)C)C(N)=O)CC(O)C1O
InChIInChI=1S/C20H38N4O6/c1-10(2)6-12(17(21)27)24-19(29)20(30)8-14(16(26)15(25)9-20)23-18(28)13(22-5)7-11(3)4/h10-16,22,25-26,30H,6-9H2,1-5H3,(H2,21,27)(H,23,28)(H,24,29)
InChIKeyDEHNWWZQBQIDBH-UHFFFAOYSA-N
MW430.55 g/mol
LogP-1.63
Rot. Bonds10

About N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-methyl-2-(methylamino)pentanoyl]amino]cyclohexane-1-carboxamide

N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-methyl-2-(methylamino)pentanoyl]amino]cyclohexane-1-carboxamide (PubChem CID 3850813) has the molecular formula C20H38N4O6 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-methyl-2-(methylamino)pentanoyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-methyl-2-(methylamino)pentanoyl]amino]cyclohexane-1-carboxamide
PubChem CID3850813
Molecular FormulaC20H38N4O6
Molecular Weight430.55 g/mol
Exact Mass430.28
IUPAC NameN-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-methyl-2-(methylamino)pentanoyl]amino]cyclohexane-1-carboxamide
SMILESCNC(CC(C)C)C(=O)NC1CC(O)(C(=O)NC(CC(C)C)C(N)=O)CC(O)C1O
InChIInChI=1S/C20H38N4O6/c1-10(2)6-12(17(21)27)24-19(29)20(30)8-14(16(26)15(25)9-20)23-18(28)13(22-5)7-11(3)4/h10-16,22,25-26,30H,6-9H2,1-5H3,(H2,21,27)(H,23,28)(H,24,29)
InChIKeyDEHNWWZQBQIDBH-UHFFFAOYSA-N
XLogP-1.63
TPSA174.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 5-1.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-methyl-2-(methylamino)pentanoyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-methyl-2-(methylamino)pentanoyl]amino]cyclohexane-1-carboxamide (CID 3850813) is N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-methyl-2-(methylamino)pentanoyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-methyl-2-(methylamino)pentanoyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-methyl-2-(methylamino)pentanoyl]amino]cyclohexane-1-carboxamide is CNC(CC(C)C)C(=O)NC1CC(O)(C(=O)NC(CC(C)C)C(N)=O)CC(O)C1O.
What is the InChIKey of N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-methyl-2-(methylamino)pentanoyl]amino]cyclohexane-1-carboxamide?
The InChIKey is DEHNWWZQBQIDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O6/c1-10(2)6-12(17(21)27)24-19(29)20(30)8-14(16(26)15(25)9-20)23-18(28)13(22-5)7-11(3)4/h10-16,22,25-26,30H,6-9H2,1-5H3,(H2,21,27)(H,23,28)(H,24,29).
What are the key properties of N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-methyl-2-(methylamino)pentanoyl]amino]cyclohexane-1-carboxamide?
N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-methyl-2-(methylamino)pentanoyl]amino]cyclohexane-1-carboxamide has a molecular weight of 430.55 g/mol, XLogP of -1.63, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-methyl-2-(methylamino)pentanoyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 3850813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).