sodium (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-carboxylate

C27H32N3NaO10 — CID 122185470

IUPACsodium (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-carboxylate
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.[Na+]
InChIInChI=1S/C27H33N3O10.Na/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);/q;+1/p-1/t19-,20+,21+,22+,23+,27+;/m0./s1
InChIKeyMSUNCONYFRDTEK-RMHWWQBPSA-M
MW581.55 g/mol
LogP-5.44
Rot. Bonds10

About sodium (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-carboxylate

sodium (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-carboxylate (PubChem CID 122185470) has the molecular formula C27H32N3NaO10 and a molecular weight of 581.55 g/mol. Its IUPAC name is sodium (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-carboxylate.

Molecular Properties

Compound Namesodium (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-carboxylate
PubChem CID122185470
Molecular FormulaC27H32N3NaO10
Molecular Weight581.55 g/mol
Exact Mass581.20
IUPAC Namesodium (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-carboxylate
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.[Na+]
InChIInChI=1S/C27H33N3O10.Na/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);/q;+1/p-1/t19-,20+,21+,22+,23+,27+;/m0./s1
InChIKeyMSUNCONYFRDTEK-RMHWWQBPSA-M
XLogP-5.44
TPSA206.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.55
LogP ≤ 5-5.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium (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-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (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-carboxylate?
The IUPAC name of sodium (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-carboxylate (CID 122185470) is sodium (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-carboxylate.
What is the SMILES notation for sodium (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-carboxylate?
The canonical SMILES for sodium (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-carboxylate 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.[Na+].
What is the InChIKey of sodium (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-carboxylate?
The InChIKey is MSUNCONYFRDTEK-RMHWWQBPSA-M. The full InChI is InChI=1S/C27H33N3O10.Na/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);/q;+1/p-1/t19-,20+,21+,22+,23+,27+;/m0./s1.
What are the key properties of sodium (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-carboxylate?
sodium (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-carboxylate has a molecular weight of 581.55 g/mol, XLogP of -5.44, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (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-carboxylate is sourced from PubChem (CID 122185470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).