(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid

C67H81N5O21S2 — CID 157212638

About (2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 157212638) has the molecular formula C67H81N5O21S2 and a molecular weight of 1356.53 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 157212638
• Molecular Formula: C67H81N5O21S2
• Molecular Weight: 1356.53 g/mol
• Exact Mass: 1355.49
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccc(O)cc3)cc2)O[C@](C=O)(OCCCSCCNC(=O)c2ccc(C(=O)CCCSCCCO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccc(O)cc5)cc4)O3)cc2)C[C@@H]1O
• InChI: InChI=1S/C67H81N5O21S2/c1-39(74)71-56-52(79)34-66(38-73,92-60(56)58(83)54(81)36-69-63(86)47-13-7-41(8-14-47)43-19-23-49(76)24-20-43)90-28-4-32-95-33-27-68-62(85)46-17-11-45(12-18-46)51(78)6-3-30-94-31-5-29-91-67(65(88)89)35-53(80)57(72-40(2)75)61(93-67)59(84)55(82)37-70-64(87)48-15-9-42(10-16-48)44-21-25-50(77)26-22-44/h7-26,38,52-61,76-77,79-84H,3-6,27-37H2,1-2H3,(H,68,85)(H,69,86)(H,70,87)(H,71,74)(H,72,75)(H,88,89)/t52-,53-,54+,55+,56+,57+,58+,59+,60+,61+,66+,67+/m0/s1
• InChIKey: JQFQAAKGEDQKGE-SNBNEGGNSA-N
• XLogP: 2.69
• TPSA: 415.70 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.53
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid (CID 157212638) is (2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccc(O)cc3)cc2)O[C@](C=O)(OCCCSCCNC(=O)c2ccc(C(=O)CCCSCCCO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccc(O)cc5)cc4)O3)cc2)C[C@@H]1O.

What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is JQFQAAKGEDQKGE-SNBNEGGNSA-N. The full InChI is InChI=1S/C67H81N5O21S2/c1-39(74)71-56-52(79)34-66(38-73,92-60(56)58(83)54(81)36-69-63(86)47-13-7-41(8-14-47)43-19-23-49(76)24-20-43)90-28-4-32-95-33-27-68-62(85)46-17-11-45(12-18-46)51(78)6-3-30-94-31-5-29-91-67(65(88)89)35-53(80)57(72-40(2)75)61(93-67)59(84)55(82)37-70-64(87)48-15-9-42(10-16-48)44-21-25-50(77)26-22-44/h7-26,38,52-61,76-77,79-84H,3-6,27-37H2,1-2H3,(H,68,85)(H,69,86)(H,70,87)(H,71,74)(H,72,75)(H,88,89)/t52-,53-,54+,55+,56+,57+,58+,59+,60+,61+,66+,67+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1356.53 g/mol, XLogP of 2.69, 35 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[4-(4-hydroxyphenyl)benzoyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 157212638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).