4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

C45H73N3O10Si3 — CID 132513988

IUPAC4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESCC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]1NC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C45H73N3O10Si3/c1-28(49)46-37-39(58-61(15,16)45(8,9)10)38(57-60(13,14)44(5,6)7)35(27-55-59(11,12)43(2,3)4)56-40(37)48-36(50)25-34(41(51)52)47-42(53)54-26-33-31-23-19-17-21-29(31)30-22-18-20-24-32(30)33/h17-24,33-35,37-40H,25-27H2,1-16H3,(H,46,49)(H,47,53)(H,48,50)(H,51,52)/t34?,35-,37-,38-,39-,40+/m1/s1
InChIKeyDCHSZYQHGBEXSC-GYEDBEQMSA-N
MW900.35 g/mol
LogP8.52
Rot. Bonds15

About 4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (PubChem CID 132513988) has the molecular formula C45H73N3O10Si3 and a molecular weight of 900.35 g/mol. Its IUPAC name is 4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
PubChem CID132513988
Molecular FormulaC45H73N3O10Si3
Molecular Weight900.35 g/mol
Exact Mass899.46
IUPAC Name4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESCC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]1NC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C45H73N3O10Si3/c1-28(49)46-37-39(58-61(15,16)45(8,9)10)38(57-60(13,14)44(5,6)7)35(27-55-59(11,12)43(2,3)4)56-40(37)48-36(50)25-34(41(51)52)47-42(53)54-26-33-31-23-19-17-21-29(31)30-22-18-20-24-32(30)33/h17-24,33-35,37-40H,25-27H2,1-16H3,(H,46,49)(H,47,53)(H,48,50)(H,51,52)/t34?,35-,37-,38-,39-,40+/m1/s1
InChIKeyDCHSZYQHGBEXSC-GYEDBEQMSA-N
XLogP8.52
TPSA170.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.35
LogP ≤ 58.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 10842286
tert-butyl (2R)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 101008024
[(2S,3S,4R,5R,6S)-4-acetamido-3,5-diacetyloxy-6-[[(Z,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxypent-4-enoyl]amino]oxan-2-yl]methyl acetate
CID 124841664
(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3S,4R,5R,6S)-6-methyl-3-[(4-methylphenyl)methoxy]-4,5-bis(4-oxopentanoyloxy)oxan-2-yl]oxymethyl]-4,5-bis[(4-methylphenyl)methoxy]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 177435382
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl acetate
CID 24741128
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethyl-4-oxohexanoic acid
CID 103819746
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 102068558
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid
CID 3536635
prop-2-enyl (2S)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoyloxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 11989811
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]pentanoate
CID 11050960

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (CID 132513988) is 4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]1NC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The InChIKey is DCHSZYQHGBEXSC-GYEDBEQMSA-N. The full InChI is InChI=1S/C45H73N3O10Si3/c1-28(49)46-37-39(58-61(15,16)45(8,9)10)38(57-60(13,14)44(5,6)7)35(27-55-59(11,12)43(2,3)4)56-40(37)48-36(50)25-34(41(51)52)47-42(53)54-26-33-31-23-19-17-21-29(31)30-22-18-20-24-32(30)33/h17-24,33-35,37-40H,25-27H2,1-16H3,(H,46,49)(H,47,53)(H,48,50)(H,51,52)/t34?,35-,37-,38-,39-,40+/m1/s1.
What are the key properties of 4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid has a molecular weight of 900.35 g/mol, XLogP of 8.52, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 132513988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).