(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-phenylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-3-pentoxyphenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

C72H91N5O20S2 — CID 159289107

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-phenylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-3-pentoxyphenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)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-phenylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-3-pentoxyphenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 159289107) has the molecular formula C72H91N5O20S2 and a molecular weight of 1410.67 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-phenylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-3-pentoxyphenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)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-phenylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-3-pentoxyphenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 159289107
• Molecular Formula: C72H91N5O20S2
• Molecular Weight: 1410.67 g/mol
• Exact Mass: 1409.57
• 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-phenylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-3-pentoxyphenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CCCCCOc1cc(C(=O)CCCSCCCO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c3ccc(-c4ccccc4)cc3)O2)ccc1C(=O)NCCSCCCO[C@]1(C=O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O1
• InChI: InChI=1S/C72H91N5O20S2/c1-4-5-12-32-93-60-39-53(55(81)20-13-35-98-36-15-34-95-72(70(91)92)41-57(83)62(77-46(3)80)66(97-72)64(87)59(85)43-75-68(89)52-27-23-50(24-28-52)48-18-10-7-11-19-48)29-30-54(60)69(90)73-31-38-99-37-14-33-94-71(44-78)40-56(82)61(76-45(2)79)65(96-71)63(86)58(84)42-74-67(88)51-25-21-49(22-26-51)47-16-8-6-9-17-47/h6-11,16-19,21-30,39,44,56-59,61-66,82-87H,4-5,12-15,20,31-38,40-43H2,1-3H3,(H,73,90)(H,74,88)(H,75,89)(H,76,79)(H,77,80)(H,91,92)/t56-,57-,58+,59+,61+,62+,63+,64+,65+,66+,71+,72+/m0/s1
• InChIKey: YGQFSKZLWUJCBB-BKKTYOTISA-N
• XLogP: 4.85
• TPSA: 384.47 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1410.67
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

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-phenylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-3-pentoxyphenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)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-phenylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-3-pentoxyphenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (CID 159289107) 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-phenylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-3-pentoxyphenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)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-phenylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-3-pentoxyphenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)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-phenylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-3-pentoxyphenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is CCCCCOc1cc(C(=O)CCCSCCCO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c3ccc(-c4ccccc4)cc3)O2)ccc1C(=O)NCCSCCCO[C@]1(C=O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O1.

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-phenylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-3-pentoxyphenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is YGQFSKZLWUJCBB-BKKTYOTISA-N. The full InChI is InChI=1S/C72H91N5O20S2/c1-4-5-12-32-93-60-39-53(55(81)20-13-35-98-36-15-34-95-72(70(91)92)41-57(83)62(77-46(3)80)66(97-72)64(87)59(85)43-75-68(89)52-27-23-50(24-28-52)48-18-10-7-11-19-48)29-30-54(60)69(90)73-31-38-99-37-14-33-94-71(44-78)40-56(82)61(76-45(2)79)65(96-71)63(86)58(84)42-74-67(88)51-25-21-49(22-26-51)47-16-8-6-9-17-47/h6-11,16-19,21-30,39,44,56-59,61-66,82-87H,4-5,12-15,20,31-38,40-43H2,1-3H3,(H,73,90)(H,74,88)(H,75,89)(H,76,79)(H,77,80)(H,91,92)/t56-,57-,58+,59+,61+,62+,63+,64+,65+,66+,71+,72+/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-phenylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-3-pentoxyphenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)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-phenylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-3-pentoxyphenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1410.67 g/mol, XLogP of 4.85, 40 rotatable bonds, 12 hydrogen bond donors, and 21 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-phenylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]-3-pentoxyphenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 159289107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).