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

C69H85N5O19S2 — CID 162188227

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

(2R,4R,5S,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 162188227) has the molecular formula C69H85N5O19S2 and a molecular weight of 1352.59 g/mol. Its IUPAC name is (2R,4R,5S,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5S,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 162188227
• Molecular Formula: C69H85N5O19S2
• Molecular Weight: 1352.59 g/mol
• Exact Mass: 1351.53
• IUPAC Name: (2R,4R,5S,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2S)-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@@](OCCCSCCC(=O)NCc2ccc(CCC(=O)CCSCCCO[C@]3(C=O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)cc2)(C(=O)O)C[C@H]1O
• InChI: InChI=1S/C69H85N5O19S2/c1-43(76)73-59-54(79)37-68(42-75,92-63(59)61(84)56(81)40-71-65(86)51-24-20-49(21-25-51)47-11-5-3-6-12-47)90-31-9-33-94-35-29-53(78)28-19-45-15-17-46(18-16-45)39-70-58(83)30-36-95-34-10-32-91-69(67(88)89)38-55(80)60(74-44(2)77)64(93-69)62(85)57(82)41-72-66(87)52-26-22-50(23-27-52)48-13-7-4-8-14-48/h3-8,11-18,20-27,42,54-57,59-64,79-82,84-85H,9-10,19,28-41H2,1-2H3,(H,70,83)(H,71,86)(H,72,87)(H,73,76)(H,74,77)(H,88,89)/t54-,55+,56+,57-,59+,60-,61+,62+,63+,64+,68+,69+/m0/s1
• InChIKey: FVLRQNIJMRSYTR-WGWKRNHVSA-N
• XLogP: 3.49
• TPSA: 375.24 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 37
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1352.59
LogP ≤ 5	3.49
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,4R,5S,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5S,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (CID 162188227) is (2R,4R,5S,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5S,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5S,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2S)-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@@](OCCCSCCC(=O)NCc2ccc(CCC(=O)CCSCCCO[C@]3(C=O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)cc2)(C(=O)O)C[C@H]1O.

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

The InChIKey is FVLRQNIJMRSYTR-WGWKRNHVSA-N. The full InChI is InChI=1S/C69H85N5O19S2/c1-43(76)73-59-54(79)37-68(42-75,92-63(59)61(84)56(81)40-71-65(86)51-24-20-49(21-25-51)47-11-5-3-6-12-47)90-31-9-33-94-35-29-53(78)28-19-45-15-17-46(18-16-45)39-70-58(83)30-36-95-34-10-32-91-69(67(88)89)38-55(80)60(74-44(2)77)64(93-69)62(85)57(82)41-72-66(87)52-26-22-50(23-27-52)48-13-7-4-8-14-48/h3-8,11-18,20-27,42,54-57,59-64,79-82,84-85H,9-10,19,28-41H2,1-2H3,(H,70,83)(H,71,86)(H,72,87)(H,73,76)(H,74,77)(H,88,89)/t54-,55+,56+,57-,59+,60-,61+,62+,63+,64+,68+,69+/m0/s1.

What are the key properties of (2R,4R,5S,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

(2R,4R,5S,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1352.59 g/mol, XLogP of 3.49, 37 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5S,6R)-5-acetamido-2-[3-[3-[[4-[5-[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]-3-oxopentyl]phenyl]methylamino]-3-oxopropyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162188227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).