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

C63H77N5O19S4 — CID 158184741

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-thiophen-2-ylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-thiophen-2-ylbenzoyl)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-thiophen-2-ylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-thiophen-2-ylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 158184741) has the molecular formula C63H77N5O19S4 and a molecular weight of 1336.59 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-thiophen-2-ylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-thiophen-2-ylbenzoyl)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-thiophen-2-ylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-thiophen-2-ylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 158184741
• Molecular Formula: C63H77N5O19S4
• Molecular Weight: 1336.59 g/mol
• Exact Mass: 1335.41
• 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-thiophen-2-ylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-thiophen-2-ylbenzoyl)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(-c3cccs3)cc2)O[C@](C=O)(OCCCSCCNC(=O)c2ccc(C(=O)CCCSCCCO[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(-c5cccs5)cc4)O3)cc2)C[C@@H]1O
• InChI: InChI=1S/C63H77N5O19S4/c1-37(70)67-52-46(73)32-62(36-69,86-56(52)54(77)48(75)34-65-59(80)43-19-13-40(14-20-43)50-9-4-29-90-50)84-24-6-28-89-31-23-64-58(79)42-17-11-39(12-18-42)45(72)8-3-26-88-27-7-25-85-63(61(82)83)33-47(74)53(68-38(2)71)57(87-63)55(78)49(76)35-66-60(81)44-21-15-41(16-22-44)51-10-5-30-91-51/h4-5,9-22,29-30,36,46-49,52-57,73-78H,3,6-8,23-28,31-35H2,1-2H3,(H,64,79)(H,65,80)(H,66,81)(H,67,70)(H,68,71)(H,82,83)/t46-,47-,48+,49-,52+,53+,54+,55+,56+,57+,62+,63+/m0/s1
• InChIKey: WVOHPTVRMZDDTR-ODHUKOQTSA-N
• XLogP: 3.40
• TPSA: 375.24 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1336.59
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

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-thiophen-2-ylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-thiophen-2-ylbenzoyl)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-thiophen-2-ylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-thiophen-2-ylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (CID 158184741) 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-thiophen-2-ylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-thiophen-2-ylbenzoyl)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-thiophen-2-ylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-thiophen-2-ylbenzoyl)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-thiophen-2-ylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-thiophen-2-ylbenzoyl)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(-c3cccs3)cc2)O[C@](C=O)(OCCCSCCNC(=O)c2ccc(C(=O)CCCSCCCO[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(-c5cccs5)cc4)O3)cc2)C[C@@H]1O.

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

The InChIKey is WVOHPTVRMZDDTR-ODHUKOQTSA-N. The full InChI is InChI=1S/C63H77N5O19S4/c1-37(70)67-52-46(73)32-62(36-69,86-56(52)54(77)48(75)34-65-59(80)43-19-13-40(14-20-43)50-9-4-29-90-50)84-24-6-28-89-31-23-64-58(79)42-17-11-39(12-18-42)45(72)8-3-26-88-27-7-25-85-63(61(82)83)33-47(74)53(68-38(2)71)57(87-63)55(78)49(76)35-66-60(81)44-21-15-41(16-22-44)51-10-5-30-91-51/h4-5,9-22,29-30,36,46-49,52-57,73-78H,3,6-8,23-28,31-35H2,1-2H3,(H,64,79)(H,65,80)(H,66,81)(H,67,70)(H,68,71)(H,82,83)/t46-,47-,48+,49-,52+,53+,54+,55+,56+,57+,62+,63+/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-thiophen-2-ylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-thiophen-2-ylbenzoyl)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-thiophen-2-ylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-thiophen-2-ylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1336.59 g/mol, XLogP of 3.40, 35 rotatable bonds, 12 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-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-thiophen-2-ylbenzoyl)amino]propyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2S)-1,2-dihydroxy-3-[(4-thiophen-2-ylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 158184741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).