(2R,4S,5R,6R)-5-acetamido-2-[3-[3-[4-[4-[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]-2-oxobutyl]-2,3,5,6-tetramethylanilino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

C71H89N5O19S2 — CID 161322823

About (2R,4S,5R,6R)-5-acetamido-2-[3-[3-[4-[4-[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]-2-oxobutyl]-2,3,5,6-tetramethylanilino]-3-oxopropyl]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-[3-[4-[4-[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]-2-oxobutyl]-2,3,5,6-tetramethylanilino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 161322823) has the molecular formula C71H89N5O19S2 and a molecular weight of 1380.64 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-2-[3-[3-[4-[4-[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]-2-oxobutyl]-2,3,5,6-tetramethylanilino]-3-oxopropyl]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-[3-[4-[4-[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]-2-oxobutyl]-2,3,5,6-tetramethylanilino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 161322823
• Molecular Formula: C71H89N5O19S2
• Molecular Weight: 1380.64 g/mol
• Exact Mass: 1379.56
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-2-[3-[3-[4-[4-[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]-2-oxobutyl]-2,3,5,6-tetramethylanilino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)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(-c3ccccc3)cc2)O[C@](C=O)(OCCCSCCC(=O)Cc2c(C)c(C)c(NC(=O)CCSCCCO[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(-c5ccccc5)cc4)O3)c(C)c2C)C[C@@H]1O
• InChI: InChI=1S/C71H89N5O19S2/c1-41-43(3)60(76-59(85)28-34-97-32-14-30-93-71(69(90)91)37-56(82)62(75-46(6)79)66(95-71)64(87)58(84)39-73-68(89)52-25-21-50(22-26-52)48-17-11-8-12-18-48)44(4)42(2)54(41)35-53(80)27-33-96-31-13-29-92-70(40-77)36-55(81)61(74-45(5)78)65(94-70)63(86)57(83)38-72-67(88)51-23-19-49(20-24-51)47-15-9-7-10-16-47/h7-12,15-26,40,55-58,61-66,81-84,86-87H,13-14,27-39H2,1-6H3,(H,72,88)(H,73,89)(H,74,78)(H,75,79)(H,76,85)(H,90,91)/t55-,56-,57+,58+,61+,62+,63+,64+,65+,66+,70+,71+/m0/s1
• InChIKey: NIMDVZQWLMSGNJ-WMXKTYOOSA-N
• XLogP: 4.65
• TPSA: 375.24 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1380.64
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

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-[3-[4-[4-[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]-2-oxobutyl]-2,3,5,6-tetramethylanilino]-3-oxopropyl]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-[3-[4-[4-[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]-2-oxobutyl]-2,3,5,6-tetramethylanilino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (CID 161322823) is (2R,4S,5R,6R)-5-acetamido-2-[3-[3-[4-[4-[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]-2-oxobutyl]-2,3,5,6-tetramethylanilino]-3-oxopropyl]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-[3-[4-[4-[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]-2-oxobutyl]-2,3,5,6-tetramethylanilino]-3-oxopropyl]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-[3-[4-[4-[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]-2-oxobutyl]-2,3,5,6-tetramethylanilino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)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(-c3ccccc3)cc2)O[C@](C=O)(OCCCSCCC(=O)Cc2c(C)c(C)c(NC(=O)CCSCCCO[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(-c5ccccc5)cc4)O3)c(C)c2C)C[C@@H]1O.

What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-2-[3-[3-[4-[4-[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]-2-oxobutyl]-2,3,5,6-tetramethylanilino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is NIMDVZQWLMSGNJ-WMXKTYOOSA-N. The full InChI is InChI=1S/C71H89N5O19S2/c1-41-43(3)60(76-59(85)28-34-97-32-14-30-93-71(69(90)91)37-56(82)62(75-46(6)79)66(95-71)64(87)58(84)39-73-68(89)52-25-21-50(22-26-52)48-17-11-8-12-18-48)44(4)42(2)54(41)35-53(80)27-33-96-31-13-29-92-70(40-77)36-55(81)61(74-45(5)78)65(94-70)63(86)57(83)38-72-67(88)51-23-19-49(20-24-51)47-15-9-7-10-16-47/h7-12,15-26,40,55-58,61-66,81-84,86-87H,13-14,27-39H2,1-6H3,(H,72,88)(H,73,89)(H,74,78)(H,75,79)(H,76,85)(H,90,91)/t55-,56-,57+,58+,61+,62+,63+,64+,65+,66+,70+,71+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-2-[3-[3-[4-[4-[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]-2-oxobutyl]-2,3,5,6-tetramethylanilino]-3-oxopropyl]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-[3-[4-[4-[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]-2-oxobutyl]-2,3,5,6-tetramethylanilino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1380.64 g/mol, XLogP of 4.65, 35 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-2-[3-[3-[4-[4-[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]-2-oxobutyl]-2,3,5,6-tetramethylanilino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 161322823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).