[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[6-aminohexanoyl(phenylmethoxycarbonyl)amino]oxan-2-yl]methyl acetate

C28H39N3O11 — CID 21308802

IUPAC[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[6-aminohexanoyl(phenylmethoxycarbonyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1N(C(=O)CCCCCN)C(=O)OCc1ccccc1
InChIInChI=1S/C28H39N3O11/c1-17(32)30-24-26(41-20(4)35)25(40-19(3)34)22(16-38-18(2)33)42-27(24)31(23(36)13-9-6-10-14-29)28(37)39-15-21-11-7-5-8-12-21/h5,7-8,11-12,22,24-27H,6,9-10,13-16,29H2,1-4H3,(H,30,32)/t22-,24-,25+,26-,27+/m1/s1
InChIKeyLLPXSXXLGGLFOS-INFWBLCHSA-N
MW593.63 g/mol
LogP1.33
Rot. Bonds13

About [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[6-aminohexanoyl(phenylmethoxycarbonyl)amino]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[6-aminohexanoyl(phenylmethoxycarbonyl)amino]oxan-2-yl]methyl acetate (PubChem CID 21308802) has the molecular formula C28H39N3O11 and a molecular weight of 593.63 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[6-aminohexanoyl(phenylmethoxycarbonyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[6-aminohexanoyl(phenylmethoxycarbonyl)amino]oxan-2-yl]methyl acetate
PubChem CID21308802
Molecular FormulaC28H39N3O11
Molecular Weight593.63 g/mol
Exact Mass593.26
IUPAC Name[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[6-aminohexanoyl(phenylmethoxycarbonyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1N(C(=O)CCCCCN)C(=O)OCc1ccccc1
InChIInChI=1S/C28H39N3O11/c1-17(32)30-24-26(41-20(4)35)25(40-19(3)34)22(16-38-18(2)33)42-27(24)31(23(36)13-9-6-10-14-29)28(37)39-15-21-11-7-5-8-12-21/h5,7-8,11-12,22,24-27H,6,9-10,13-16,29H2,1-4H3,(H,30,32)/t22-,24-,25+,26-,27+/m1/s1
InChIKeyLLPXSXXLGGLFOS-INFWBLCHSA-N
XLogP1.33
TPSA189.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931
benzyl (Z)-6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hex-4-enoate
CID 166015472
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11274104
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate
CID 129148687
benzyl 2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetate;methane
CID 157364947
methyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 101470519
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-bis(phenylmethoxy)phosphorylsulfanyloxan-2-yl]methyl acetate
CID 102159262

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[6-aminohexanoyl(phenylmethoxycarbonyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[6-aminohexanoyl(phenylmethoxycarbonyl)amino]oxan-2-yl]methyl acetate (CID 21308802) is [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[6-aminohexanoyl(phenylmethoxycarbonyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[6-aminohexanoyl(phenylmethoxycarbonyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[6-aminohexanoyl(phenylmethoxycarbonyl)amino]oxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1N(C(=O)CCCCCN)C(=O)OCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[6-aminohexanoyl(phenylmethoxycarbonyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is LLPXSXXLGGLFOS-INFWBLCHSA-N. The full InChI is InChI=1S/C28H39N3O11/c1-17(32)30-24-26(41-20(4)35)25(40-19(3)34)22(16-38-18(2)33)42-27(24)31(23(36)13-9-6-10-14-29)28(37)39-15-21-11-7-5-8-12-21/h5,7-8,11-12,22,24-27H,6,9-10,13-16,29H2,1-4H3,(H,30,32)/t22-,24-,25+,26-,27+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[6-aminohexanoyl(phenylmethoxycarbonyl)amino]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[6-aminohexanoyl(phenylmethoxycarbonyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 593.63 g/mol, XLogP of 1.33, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[6-aminohexanoyl(phenylmethoxycarbonyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 21308802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).