(4S)-4-[[(2S)-2-(5,5-dimethylhexanoylamino)-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide

C28H53N3O9 — CID 146394062

IUPAC(4S)-4-[[(2S)-2-(5,5-dimethylhexanoylamino)-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide
SMILESCC(C)[C@H](NC(=O)CCCC(C)(C)C)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)C(C)(C)C
InChIInChI=1S/C28H53N3O9/c1-16(2)22(31-21(36)10-9-13-27(3,4)5)26(40)30-17(25(39)28(6,7)8)11-12-20(35)29-14-18(33)23(37)24(38)19(34)15-32/h16-19,22-24,32-34,37-38H,9-15H2,1-8H3,(H,29,35)(H,30,40)(H,31,36)/t17-,18-,19+,22-,23+,24+/m0/s1
InChIKeyQEMSDQUXNKYADO-HEIWLZIZSA-N
MW575.74 g/mol
LogP-0.22
Rot. Bonds17

About (4S)-4-[[(2S)-2-(5,5-dimethylhexanoylamino)-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide

(4S)-4-[[(2S)-2-(5,5-dimethylhexanoylamino)-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide (PubChem CID 146394062) has the molecular formula C28H53N3O9 and a molecular weight of 575.74 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-(5,5-dimethylhexanoylamino)-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-(5,5-dimethylhexanoylamino)-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide
PubChem CID146394062
Molecular FormulaC28H53N3O9
Molecular Weight575.74 g/mol
Exact Mass575.38
IUPAC Name(4S)-4-[[(2S)-2-(5,5-dimethylhexanoylamino)-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide
SMILESCC(C)[C@H](NC(=O)CCCC(C)(C)C)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)C(C)(C)C
InChIInChI=1S/C28H53N3O9/c1-16(2)22(31-21(36)10-9-13-27(3,4)5)26(40)30-17(25(39)28(6,7)8)11-12-20(35)29-14-18(33)23(37)24(38)19(34)15-32/h16-19,22-24,32-34,37-38H,9-15H2,1-8H3,(H,29,35)(H,30,40)(H,31,36)/t17-,18-,19+,22-,23+,24+/m0/s1
InChIKeyQEMSDQUXNKYADO-HEIWLZIZSA-N
XLogP-0.22
TPSA205.52 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.74
LogP ≤ 5-0.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (4S)-4-[[(2S)-2-(5,5-dimethylhexanoylamino)-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide with MolForge

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Related Compounds

4,4-dimethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
CID 155358754
(2S)-2-methyl-N-[(2R)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
CID 91616464
N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 134167238
N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 138576889
N,2-dimethyl-N'-(2,3,4,5-tetrahydroxypentyl)pentanediamide
CID 176836986
2-[3-[2-(tert-butylamino)ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
CID 166658177
5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 155426705
6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 153350043
(2S)-2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
CID 177094516
5-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanamide
CID 11079412
N-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]dodecanamide
CID 101193409
ethane;5-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
CID 171849271

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-(5,5-dimethylhexanoylamino)-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide?
The IUPAC name of (4S)-4-[[(2S)-2-(5,5-dimethylhexanoylamino)-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide (CID 146394062) is (4S)-4-[[(2S)-2-(5,5-dimethylhexanoylamino)-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide.
What is the SMILES notation for (4S)-4-[[(2S)-2-(5,5-dimethylhexanoylamino)-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide?
The canonical SMILES for (4S)-4-[[(2S)-2-(5,5-dimethylhexanoylamino)-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide is CC(C)[C@H](NC(=O)CCCC(C)(C)C)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)C(C)(C)C.
What is the InChIKey of (4S)-4-[[(2S)-2-(5,5-dimethylhexanoylamino)-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide?
The InChIKey is QEMSDQUXNKYADO-HEIWLZIZSA-N. The full InChI is InChI=1S/C28H53N3O9/c1-16(2)22(31-21(36)10-9-13-27(3,4)5)26(40)30-17(25(39)28(6,7)8)11-12-20(35)29-14-18(33)23(37)24(38)19(34)15-32/h16-19,22-24,32-34,37-38H,9-15H2,1-8H3,(H,29,35)(H,30,40)(H,31,36)/t17-,18-,19+,22-,23+,24+/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-(5,5-dimethylhexanoylamino)-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide?
(4S)-4-[[(2S)-2-(5,5-dimethylhexanoylamino)-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide has a molecular weight of 575.74 g/mol, XLogP of -0.22, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-(5,5-dimethylhexanoylamino)-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide is sourced from PubChem (CID 146394062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).