(2S)-2-[[[(2S)-2,5-dimethylhexanoyl]-hydroxycarbamoyl]amino]-N-methyl-N'-[(2-methylpropan-2-yl)oxy]heptanediamide

C21H40N4O6 — CID 22879624

IUPAC(2S)-2-[[[(2S)-2,5-dimethylhexanoyl]-hydroxycarbamoyl]amino]-N-methyl-N'-[(2-methylpropan-2-yl)oxy]heptanediamide
SMILESCNC(=O)[C@H](CCCCC(=O)NOC(C)(C)C)NC(=O)N(O)C(=O)[C@@H](C)CCC(C)C
InChIInChI=1S/C21H40N4O6/c1-14(2)12-13-15(3)19(28)25(30)20(29)23-16(18(27)22-7)10-8-9-11-17(26)24-31-21(4,5)6/h14-16,30H,8-13H2,1-7H3,(H,22,27)(H,23,29)(H,24,26)/t15-,16-/m0/s1
InChIKeyQOGMKAQKPZIQQG-HOTGVXAUSA-N
MW444.57 g/mol
LogP2.51
Rot. Bonds12

About (2S)-2-[[[(2S)-2,5-dimethylhexanoyl]-hydroxycarbamoyl]amino]-N-methyl-N'-[(2-methylpropan-2-yl)oxy]heptanediamide

(2S)-2-[[[(2S)-2,5-dimethylhexanoyl]-hydroxycarbamoyl]amino]-N-methyl-N'-[(2-methylpropan-2-yl)oxy]heptanediamide (PubChem CID 22879624) has the molecular formula C21H40N4O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-2,5-dimethylhexanoyl]-hydroxycarbamoyl]amino]-N-methyl-N'-[(2-methylpropan-2-yl)oxy]heptanediamide.

Molecular Properties

Compound Name(2S)-2-[[[(2S)-2,5-dimethylhexanoyl]-hydroxycarbamoyl]amino]-N-methyl-N'-[(2-methylpropan-2-yl)oxy]heptanediamide
PubChem CID22879624
Molecular FormulaC21H40N4O6
Molecular Weight444.57 g/mol
Exact Mass444.29
IUPAC Name(2S)-2-[[[(2S)-2,5-dimethylhexanoyl]-hydroxycarbamoyl]amino]-N-methyl-N'-[(2-methylpropan-2-yl)oxy]heptanediamide
SMILESCNC(=O)[C@H](CCCCC(=O)NOC(C)(C)C)NC(=O)N(O)C(=O)[C@@H](C)CCC(C)C
InChIInChI=1S/C21H40N4O6/c1-14(2)12-13-15(3)19(28)25(30)20(29)23-16(18(27)22-7)10-8-9-11-17(26)24-31-21(4,5)6/h14-16,30H,8-13H2,1-7H3,(H,22,27)(H,23,29)(H,24,26)/t15-,16-/m0/s1
InChIKeyQOGMKAQKPZIQQG-HOTGVXAUSA-N
XLogP2.51
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-4-[[[(2S)-2-(ethylsulfanylmethyl)-5-methylhexanoyl]-hydroxycarbamoyl]amino]-5-(methylamino)-5-oxopentanoate
CID 22861831
6-amino-N-methyl-2-[[3-methylbutyl(2-sulfanylethyl)carbamoyl]amino]hexanamide
CID 18337282
N-methoxy-7-methyloctanamide
CID 174552254
tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate
CID 11097723
N,2,5-trimethylhexanamide
CID 78065622
N-(2-aminoethyl)-7-methyloctanamide
CID 145373236
6-amino-N-[6-amino-1-(methylamino)-1-oxohexan-2-yl]-2-methylhexanamide
CID 178053261
(hexadecanoylamino) 6-methylheptanoate
CID 88510507
N,7-dimethyloctanamide;molecular hydrogen
CID 164603110
N-(3-amino-2,2-dimethylpropyl)-6-methylheptanamide
CID 115271093
2-(5-aminohexanoylamino)-N,4-dimethylpentanamide
CID 82848725
(2S)-N-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-N,2-dihydroxy-5-methylhexanamide
CID 22941550

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-2,5-dimethylhexanoyl]-hydroxycarbamoyl]amino]-N-methyl-N'-[(2-methylpropan-2-yl)oxy]heptanediamide?
The IUPAC name of (2S)-2-[[[(2S)-2,5-dimethylhexanoyl]-hydroxycarbamoyl]amino]-N-methyl-N'-[(2-methylpropan-2-yl)oxy]heptanediamide (CID 22879624) is (2S)-2-[[[(2S)-2,5-dimethylhexanoyl]-hydroxycarbamoyl]amino]-N-methyl-N'-[(2-methylpropan-2-yl)oxy]heptanediamide.
What is the SMILES notation for (2S)-2-[[[(2S)-2,5-dimethylhexanoyl]-hydroxycarbamoyl]amino]-N-methyl-N'-[(2-methylpropan-2-yl)oxy]heptanediamide?
The canonical SMILES for (2S)-2-[[[(2S)-2,5-dimethylhexanoyl]-hydroxycarbamoyl]amino]-N-methyl-N'-[(2-methylpropan-2-yl)oxy]heptanediamide is CNC(=O)[C@H](CCCCC(=O)NOC(C)(C)C)NC(=O)N(O)C(=O)[C@@H](C)CCC(C)C.
What is the InChIKey of (2S)-2-[[[(2S)-2,5-dimethylhexanoyl]-hydroxycarbamoyl]amino]-N-methyl-N'-[(2-methylpropan-2-yl)oxy]heptanediamide?
The InChIKey is QOGMKAQKPZIQQG-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H40N4O6/c1-14(2)12-13-15(3)19(28)25(30)20(29)23-16(18(27)22-7)10-8-9-11-17(26)24-31-21(4,5)6/h14-16,30H,8-13H2,1-7H3,(H,22,27)(H,23,29)(H,24,26)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[[(2S)-2,5-dimethylhexanoyl]-hydroxycarbamoyl]amino]-N-methyl-N'-[(2-methylpropan-2-yl)oxy]heptanediamide?
(2S)-2-[[[(2S)-2,5-dimethylhexanoyl]-hydroxycarbamoyl]amino]-N-methyl-N'-[(2-methylpropan-2-yl)oxy]heptanediamide has a molecular weight of 444.57 g/mol, XLogP of 2.51, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S)-2,5-dimethylhexanoyl]-hydroxycarbamoyl]amino]-N-methyl-N'-[(2-methylpropan-2-yl)oxy]heptanediamide is sourced from PubChem (CID 22879624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).