(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-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

C58H72N6O20S6 — CID 71622362

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-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)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-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 71622362) has the molecular formula C58H72N6O20S6 and a molecular weight of 1365.64 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-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)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-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 71622362
• Molecular Formula: C58H72N6O20S6
• Molecular Weight: 1365.64 g/mol
• Exact Mass: 1364.31
• 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-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)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(-c5cccs5)s4)O3)cc2)(C(=O)O)O[C@H]1C(O)[C@H](O)CNC(=O)c1ccc(-c2cccs2)s1
• InChI: InChI=1S/C58H72N6O20S6/c1-31(65)63-45-35(67)27-57(55(77)78,83-49(45)47(71)37(69)29-61-53(75)43-15-13-41(89-43)39-7-3-23-87-39)81-19-5-21-85-25-17-59-51(73)33-9-11-34(12-10-33)52(74)60-18-26-86-22-6-20-82-58(56(79)80)28-36(68)46(64-32(2)66)50(84-58)48(72)38(70)30-62-54(76)44-16-14-42(90-44)40-8-4-24-88-40/h3-4,7-16,23-24,35-38,45-50,67-72H,5-6,17-22,25-30H2,1-2H3,(H,59,73)(H,60,74)(H,61,75)(H,62,76)(H,63,65)(H,64,66)(H,77,78)(H,79,80)/t35-,36-,37+,38+,45+,46+,47?,48?,49+,50+,57+,58+/m0/s1
• InChIKey: CIPBZYAKCIKRNZ-SDRXADEKSA-N
• XLogP: 2.18
• TPSA: 407.50 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.64
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

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-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)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-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (CID 71622362) 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-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)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-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)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-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)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(-c5cccs5)s4)O3)cc2)(C(=O)O)O[C@H]1C(O)[C@H](O)CNC(=O)c1ccc(-c2cccs2)s1.

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-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is CIPBZYAKCIKRNZ-SDRXADEKSA-N. The full InChI is InChI=1S/C58H72N6O20S6/c1-31(65)63-45-35(67)27-57(55(77)78,83-49(45)47(71)37(69)29-61-53(75)43-15-13-41(89-43)39-7-3-23-87-39)81-19-5-21-85-25-17-59-51(73)33-9-11-34(12-10-33)52(74)60-18-26-86-22-6-20-82-58(56(79)80)28-36(68)46(64-32(2)66)50(84-58)48(72)38(70)30-62-54(76)44-16-14-42(90-44)40-8-4-24-88-40/h3-4,7-16,23-24,35-38,45-50,67-72H,5-6,17-22,25-30H2,1-2H3,(H,59,73)(H,60,74)(H,61,75)(H,62,76)(H,63,65)(H,64,66)(H,77,78)(H,79,80)/t35-,36-,37+,38+,45+,46+,47?,48?,49+,50+,57+,58+/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-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)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-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1365.64 g/mol, XLogP of 2.18, 34 rotatable bonds, 14 hydrogen bond donors, and 24 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-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71622362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).