(4R)-4-[[(2S)-2-[[2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid

C27H45N5O16 — CID 10908633

IUPAC(4R)-4-[[(2S)-2-[[2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC[C@H](NC(=O)CO[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C27H45N5O16/c1-4-12(25(43)32-13(24(28)42)5-6-17(38)39)31-16(37)9-45-23-19(30-11(3)36)26(44)46-15(8-34)22(23)48-27-18(29-10(2)35)21(41)20(40)14(7-33)47-27/h12-15,18-23,26-27,33-34,40-41,44H,4-9H2,1-3H3,(H2,28,42)(H,29,35)(H,30,36)(H,31,37)(H,32,43)(H,38,39)/t12-,13+,14+,15+,18+,19+,20+,21+,22+,23+,26-,27-/m0/s1
InChIKeyQFOAGRDUSKGAQE-MZQIGAHOSA-N
MW695.68 g/mol
LogP-6.36
Rot. Bonds17

About (4R)-4-[[(2S)-2-[[2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid

(4R)-4-[[(2S)-2-[[2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 10908633) has the molecular formula C27H45N5O16 and a molecular weight of 695.68 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-[[2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(2S)-2-[[2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid
PubChem CID10908633
Molecular FormulaC27H45N5O16
Molecular Weight695.68 g/mol
Exact Mass695.29
IUPAC Name(4R)-4-[[(2S)-2-[[2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC[C@H](NC(=O)CO[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C27H45N5O16/c1-4-12(25(43)32-13(24(28)42)5-6-17(38)39)31-16(37)9-45-23-19(30-11(3)36)26(44)46-15(8-34)22(23)48-27-18(29-10(2)35)21(41)20(40)14(7-33)47-27/h12-15,18-23,26-27,33-34,40-41,44H,4-9H2,1-3H3,(H2,28,42)(H,29,35)(H,30,36)(H,31,37)(H,32,43)(H,38,39)/t12-,13+,14+,15+,18+,19+,20+,21+,22+,23+,26-,27-/m0/s1
InChIKeyQFOAGRDUSKGAQE-MZQIGAHOSA-N
XLogP-6.36
TPSA334.86 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.68
LogP ≤ 5-6.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze (4R)-4-[[(2S)-2-[[2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2S)-2-[[2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[[(2S)-2-[[2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid (CID 10908633) is (4R)-4-[[(2S)-2-[[2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[[(2S)-2-[[2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[[(2S)-2-[[2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid is CC[C@H](NC(=O)CO[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4R)-4-[[(2S)-2-[[2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid?
The InChIKey is QFOAGRDUSKGAQE-MZQIGAHOSA-N. The full InChI is InChI=1S/C27H45N5O16/c1-4-12(25(43)32-13(24(28)42)5-6-17(38)39)31-16(37)9-45-23-19(30-11(3)36)26(44)46-15(8-34)22(23)48-27-18(29-10(2)35)21(41)20(40)14(7-33)47-27/h12-15,18-23,26-27,33-34,40-41,44H,4-9H2,1-3H3,(H2,28,42)(H,29,35)(H,30,36)(H,31,37)(H,32,43)(H,38,39)/t12-,13+,14+,15+,18+,19+,20+,21+,22+,23+,26-,27-/m0/s1.
What are the key properties of (4R)-4-[[(2S)-2-[[2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid?
(4R)-4-[[(2S)-2-[[2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 695.68 g/mol, XLogP of -6.36, 17 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(2S)-2-[[2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 10908633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).