(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[2-oxo-2-[(4-phenylphenyl)methylamino]acetyl]amino]propyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid

C27H33N3O10 — CID 122185471

IUPAC(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[2-oxo-2-[(4-phenylphenyl)methylamino]acetyl]amino]propyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
SMILESCO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)C(=O)NCc2ccc(-c3ccccc3)cc2)O1
InChIInChI=1S/C27H33N3O10/c1-15(31)30-21-19(32)12-27(39-2,26(37)38)40-23(21)22(34)20(33)14-29-25(36)24(35)28-13-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,19-23,32-34H,12-14H2,1-2H3,(H,28,35)(H,29,36)(H,30,31)(H,37,38)/t19-,20+,21+,22+,23+,27+/m0/s1
InChIKeyDEKRDEXFOHOVCL-XUQAUMQRSA-N
MW559.57 g/mol
LogP-1.11
Rot. Bonds10

About (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[2-oxo-2-[(4-phenylphenyl)methylamino]acetyl]amino]propyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[2-oxo-2-[(4-phenylphenyl)methylamino]acetyl]amino]propyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid (PubChem CID 122185471) has the molecular formula C27H33N3O10 and a molecular weight of 559.57 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[2-oxo-2-[(4-phenylphenyl)methylamino]acetyl]amino]propyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[2-oxo-2-[(4-phenylphenyl)methylamino]acetyl]amino]propyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
PubChem CID122185471
Molecular FormulaC27H33N3O10
Molecular Weight559.57 g/mol
Exact Mass559.22
IUPAC Name(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[2-oxo-2-[(4-phenylphenyl)methylamino]acetyl]amino]propyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
SMILESCO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)C(=O)NCc2ccc(-c3ccccc3)cc2)O1
InChIInChI=1S/C27H33N3O10/c1-15(31)30-21-19(32)12-27(39-2,26(37)38)40-23(21)22(34)20(33)14-29-25(36)24(35)28-13-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,19-23,32-34H,12-14H2,1-2H3,(H,28,35)(H,29,36)(H,30,31)(H,37,38)/t19-,20+,21+,22+,23+,27+/m0/s1
InChIKeyDEKRDEXFOHOVCL-XUQAUMQRSA-N
XLogP-1.11
TPSA203.75 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.57
LogP ≤ 5-1.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[2-oxo-2-[(4-phenylphenyl)methylamino]acetyl]amino]propyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[2-oxo-2-[(4-phenylphenyl)methylamino]acetyl]amino]propyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[2-oxo-2-[(4-phenylphenyl)methylamino]acetyl]amino]propyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid (CID 122185471) is (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[2-oxo-2-[(4-phenylphenyl)methylamino]acetyl]amino]propyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[2-oxo-2-[(4-phenylphenyl)methylamino]acetyl]amino]propyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[2-oxo-2-[(4-phenylphenyl)methylamino]acetyl]amino]propyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid is CO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)C(=O)NCc2ccc(-c3ccccc3)cc2)O1.
What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[2-oxo-2-[(4-phenylphenyl)methylamino]acetyl]amino]propyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid?
The InChIKey is DEKRDEXFOHOVCL-XUQAUMQRSA-N. The full InChI is InChI=1S/C27H33N3O10/c1-15(31)30-21-19(32)12-27(39-2,26(37)38)40-23(21)22(34)20(33)14-29-25(36)24(35)28-13-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,19-23,32-34H,12-14H2,1-2H3,(H,28,35)(H,29,36)(H,30,31)(H,37,38)/t19-,20+,21+,22+,23+,27+/m0/s1.
What are the key properties of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[2-oxo-2-[(4-phenylphenyl)methylamino]acetyl]amino]propyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid?
(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[2-oxo-2-[(4-phenylphenyl)methylamino]acetyl]amino]propyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid has a molecular weight of 559.57 g/mol, XLogP of -1.11, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[2-oxo-2-[(4-phenylphenyl)methylamino]acetyl]amino]propyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 122185471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).