(2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

C66H80N6O22S2 — CID 71622360

About (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 71622360) has the molecular formula C66H80N6O22S2 and a molecular weight of 1373.52 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 71622360
• Molecular Formula: C66H80N6O22S2
• Molecular Weight: 1373.52 g/mol
• Exact Mass: 1372.48
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@](OCCCSCCNC(=O)c2ccc(C(=O)NCCSCCCO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)[C@H](O)CNC(=O)c4ccc(Oc5ccccc5)cc4)O3)cc2)(C(=O)O)O[C@H]1C(O)[C@H](O)CNC(=O)c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C66H80N6O22S2/c1-39(73)71-53-49(75)35-65(63(85)86,93-57(53)55(79)51(77)37-69-61(83)43-19-23-47(24-20-43)91-45-11-5-3-6-12-45)89-29-9-31-95-33-27-67-59(81)41-15-17-42(18-16-41)60(82)68-28-34-96-32-10-30-90-66(64(87)88)36-50(76)54(72-40(2)74)58(94-66)56(80)52(78)38-70-62(84)44-21-25-48(26-22-44)92-46-13-7-4-8-14-46/h3-8,11-26,49-58,75-80H,9-10,27-38H2,1-2H3,(H,67,81)(H,68,82)(H,69,83)(H,70,84)(H,71,73)(H,72,74)(H,85,86)(H,87,88)/t49-,50-,51+,52+,53+,54+,55?,56?,57+,58+,65+,66+/m0/s1
• InChIKey: LOYQRNVDRIJNTF-KZVKYHHDSA-N
• XLogP: 2.18
• TPSA: 425.96 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1373.52
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (CID 71622360) is (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O)C[C@](OCCCSCCNC(=O)c2ccc(C(=O)NCCSCCCO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)[C@H](O)CNC(=O)c4ccc(Oc5ccccc5)cc4)O3)cc2)(C(=O)O)O[C@H]1C(O)[C@H](O)CNC(=O)c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is LOYQRNVDRIJNTF-KZVKYHHDSA-N. The full InChI is InChI=1S/C66H80N6O22S2/c1-39(73)71-53-49(75)35-65(63(85)86,93-57(53)55(79)51(77)37-69-61(83)43-19-23-47(24-20-43)91-45-11-5-3-6-12-45)89-29-9-31-95-33-27-67-59(81)41-15-17-42(18-16-41)60(82)68-28-34-96-32-10-30-90-66(64(87)88)36-50(76)54(72-40(2)74)58(94-66)56(80)52(78)38-70-62(84)44-21-25-48(26-22-44)92-46-13-7-4-8-14-46/h3-8,11-26,49-58,75-80H,9-10,27-38H2,1-2H3,(H,67,81)(H,68,82)(H,69,83)(H,70,84)(H,71,73)(H,72,74)(H,85,86)(H,87,88)/t49-,50-,51+,52+,53+,54+,55?,56?,57+,58+,65+,66+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

(2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1373.52 g/mol, XLogP of 2.18, 36 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-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71622360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).