(2R,5S)-6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzyl-5-(butanoylamino)-4-oxohexanamide

C25H37N3O9 — CID 58183802

IUPAC(2R,5S)-6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzyl-5-(butanoylamino)-4-oxohexanamide
SMILESCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)C(=O)C[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C25H37N3O9/c1-3-7-20(32)28-17(18(31)11-16(24(26)35)10-15-8-5-4-6-9-15)13-36-25-21(27-14(2)30)23(34)22(33)19(12-29)37-25/h4-6,8-9,16-17,19,21-23,25,29,33-34H,3,7,10-13H2,1-2H3,(H2,26,35)(H,27,30)(H,28,32)/t16-,17+,19?,21?,22+,23-,25-/m1/s1
InChIKeyXIAWSKBCVOOPTL-ROPISBBKSA-N
MW523.58 g/mol
LogP-1.47
Rot. Bonds14

About (2R,5S)-6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzyl-5-(butanoylamino)-4-oxohexanamide

(2R,5S)-6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzyl-5-(butanoylamino)-4-oxohexanamide (PubChem CID 58183802) has the molecular formula C25H37N3O9 and a molecular weight of 523.58 g/mol. Its IUPAC name is (2R,5S)-6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzyl-5-(butanoylamino)-4-oxohexanamide.

Molecular Properties

Compound Name(2R,5S)-6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzyl-5-(butanoylamino)-4-oxohexanamide
PubChem CID58183802
Molecular FormulaC25H37N3O9
Molecular Weight523.58 g/mol
Exact Mass523.25
IUPAC Name(2R,5S)-6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzyl-5-(butanoylamino)-4-oxohexanamide
SMILESCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)C(=O)C[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C25H37N3O9/c1-3-7-20(32)28-17(18(31)11-16(24(26)35)10-15-8-5-4-6-9-15)13-36-25-21(27-14(2)30)23(34)22(33)19(12-29)37-25/h4-6,8-9,16-17,19,21-23,25,29,33-34H,3,7,10-13H2,1-2H3,(H2,26,35)(H,27,30)(H,28,32)/t16-,17+,19?,21?,22+,23-,25-/m1/s1
InChIKeyXIAWSKBCVOOPTL-ROPISBBKSA-N
XLogP-1.47
TPSA197.51 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 5-1.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2R,5S)-6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzyl-5-(butanoylamino)-4-oxohexanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxy-2-methylpropanamide
CID 58183823
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
(2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 20611016
(2S)-N-[[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-phenyl-2-[[2-(prop-2-enoylamino)acetyl]amino]propanamide
CID 54161622
N-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(methylamino)-3-oxobutoxy]oxan-3-yl]acetamide
CID 59751643
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-phenylpentoxy)oxan-3-yl]acetamide
CID 102065434
benzyl 7-[[5-[[1-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[[1,5-bis[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]heptanoate
CID 174062929
(2S)-2-acetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide
CID 101211018
(2S)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide
CID 101211021

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzyl-5-(butanoylamino)-4-oxohexanamide?
The IUPAC name of (2R,5S)-6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzyl-5-(butanoylamino)-4-oxohexanamide (CID 58183802) is (2R,5S)-6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzyl-5-(butanoylamino)-4-oxohexanamide.
What is the SMILES notation for (2R,5S)-6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzyl-5-(butanoylamino)-4-oxohexanamide?
The canonical SMILES for (2R,5S)-6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzyl-5-(butanoylamino)-4-oxohexanamide is CCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)C(=O)C[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2R,5S)-6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzyl-5-(butanoylamino)-4-oxohexanamide?
The InChIKey is XIAWSKBCVOOPTL-ROPISBBKSA-N. The full InChI is InChI=1S/C25H37N3O9/c1-3-7-20(32)28-17(18(31)11-16(24(26)35)10-15-8-5-4-6-9-15)13-36-25-21(27-14(2)30)23(34)22(33)19(12-29)37-25/h4-6,8-9,16-17,19,21-23,25,29,33-34H,3,7,10-13H2,1-2H3,(H2,26,35)(H,27,30)(H,28,32)/t16-,17+,19?,21?,22+,23-,25-/m1/s1.
What are the key properties of (2R,5S)-6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzyl-5-(butanoylamino)-4-oxohexanamide?
(2R,5S)-6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzyl-5-(butanoylamino)-4-oxohexanamide has a molecular weight of 523.58 g/mol, XLogP of -1.47, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzyl-5-(butanoylamino)-4-oxohexanamide is sourced from PubChem (CID 58183802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).