(2R)-2-[[(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-anilino-5-oxopentanoic acid

C25H34N4O10 — CID 52945508

IUPAC(2R)-2-[[(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-anilino-5-oxopentanoic acid
SMILESCC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C25H34N4O10/c1-12(22(33)29-16(24(35)36)9-10-18(31)28-15-7-5-4-6-8-15)26-23(34)13(2)38-21-19(27-14(3)30)25-37-11-17(39-25)20(21)32/h4-8,12-13,16-17,19-21,25,32H,9-11H2,1-3H3,(H,26,34)(H,27,30)(H,28,31)(H,29,33)(H,35,36)/t12-,13+,16+,17+,19+,20+,21-,25+/m0/s1
InChIKeyRVQGSPZFUCSXPW-YYSDZESTSA-N
MW550.57 g/mol
LogP-1.13
Rot. Bonds12

About (2R)-2-[[(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-anilino-5-oxopentanoic acid

(2R)-2-[[(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-anilino-5-oxopentanoic acid (PubChem CID 52945508) has the molecular formula C25H34N4O10 and a molecular weight of 550.57 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-anilino-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-anilino-5-oxopentanoic acid
PubChem CID52945508
Molecular FormulaC25H34N4O10
Molecular Weight550.57 g/mol
Exact Mass550.23
IUPAC Name(2R)-2-[[(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-anilino-5-oxopentanoic acid
SMILESCC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C25H34N4O10/c1-12(22(33)29-16(24(35)36)9-10-18(31)28-15-7-5-4-6-8-15)26-23(34)13(2)38-21-19(27-14(3)30)25-37-11-17(39-25)20(21)32/h4-8,12-13,16-17,19-21,25,32H,9-11H2,1-3H3,(H,26,34)(H,27,30)(H,28,31)(H,29,33)(H,35,36)/t12-,13+,16+,17+,19+,20+,21-,25+/m0/s1
InChIKeyRVQGSPZFUCSXPW-YYSDZESTSA-N
XLogP-1.13
TPSA201.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.57
LogP ≤ 5-1.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-anilino-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-anilino-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-anilino-5-oxopentanoic acid (CID 52945508) is (2R)-2-[[(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-anilino-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-anilino-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-anilino-5-oxopentanoic acid is CC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)Nc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-anilino-5-oxopentanoic acid?
The InChIKey is RVQGSPZFUCSXPW-YYSDZESTSA-N. The full InChI is InChI=1S/C25H34N4O10/c1-12(22(33)29-16(24(35)36)9-10-18(31)28-15-7-5-4-6-8-15)26-23(34)13(2)38-21-19(27-14(3)30)25-37-11-17(39-25)20(21)32/h4-8,12-13,16-17,19-21,25,32H,9-11H2,1-3H3,(H,26,34)(H,27,30)(H,28,31)(H,29,33)(H,35,36)/t12-,13+,16+,17+,19+,20+,21-,25+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-anilino-5-oxopentanoic acid?
(2R)-2-[[(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-anilino-5-oxopentanoic acid has a molecular weight of 550.57 g/mol, XLogP of -1.13, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-anilino-5-oxopentanoic acid is sourced from PubChem (CID 52945508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).