disodium;(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-5-[(2-fluoroacetyl)amino]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate;hydroxide

C67H78F2N5Na2O20S2- — CID 160939034

About disodium;(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-5-[(2-fluoroacetyl)amino]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate;hydroxide

disodium;(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-5-[(2-fluoroacetyl)amino]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate;hydroxide (PubChem CID 160939034) has the molecular formula C67H78F2N5Na2O20S2- and a molecular weight of 1421.49 g/mol. Its IUPAC name is disodium;(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-5-[(2-fluoroacetyl)amino]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate;hydroxide.

Molecular Properties

• Compound Name: disodium;(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-5-[(2-fluoroacetyl)amino]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate;hydroxide
• PubChem CID: 160939034
• Molecular Formula: C67H78F2N5Na2O20S2-
• Molecular Weight: 1421.49 g/mol
• Exact Mass: 1420.45
• IUPAC Name: disodium;(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-5-[(2-fluoroacetyl)amino]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate;hydroxide
• SMILES: O=[C-][C@@]1(OCCCSCCNC(=O)c2ccc(C(=O)CCCSCCCO[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CF)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)cc2)C[C@H](O)[C@@H](NC(=O)CF)[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O1.[Na+].[Na+].[OH-]
• InChI: InChI=1S/C67H78F2N5O19S2.2Na.H2O/c68-36-54(81)73-56-50(77)34-66(40-75,92-60(56)58(83)52(79)38-71-63(86)47-21-15-43(16-22-47)41-10-3-1-4-11-41)90-28-8-32-95-33-27-70-62(85)46-25-19-45(20-26-46)49(76)14-7-30-94-31-9-29-91-67(65(88)89)35-51(78)57(74-55(82)37-69)61(93-67)59(84)53(80)39-72-64(87)48-23-17-44(18-24-48)42-12-5-2-6-13-42;;;/h1-6,10-13,15-26,50-53,56-61,77-80,83-84H,7-9,14,27-39H2,(H,70,85)(H,71,86)(H,72,87)(H,73,81)(H,74,82)(H,88,89);;;1H2/q-1;2*+1;/p-2/t50-,51-,52+,53+,56+,57+,58+,59+,60+,61+,66+,67+;;;/m0.../s1
• InChIKey: TYSTYJIPQGJEKV-YPTRMGPNSA-L
• XLogP: -4.41
• TPSA: 408.07 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.49
LogP ≤ 5	-4.41
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-5-[(2-fluoroacetyl)amino]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate;hydroxide?

The IUPAC name of disodium;(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-5-[(2-fluoroacetyl)amino]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate;hydroxide (CID 160939034) is disodium;(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-5-[(2-fluoroacetyl)amino]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate;hydroxide.

What is the SMILES notation for disodium;(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-5-[(2-fluoroacetyl)amino]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate;hydroxide?

The canonical SMILES for disodium;(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-5-[(2-fluoroacetyl)amino]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate;hydroxide is O=[C-][C@@]1(OCCCSCCNC(=O)c2ccc(C(=O)CCCSCCCO[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CF)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)cc2)C[C@H](O)[C@@H](NC(=O)CF)[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O1.[Na+].[Na+].[OH-].

What is the InChIKey of disodium;(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-5-[(2-fluoroacetyl)amino]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate;hydroxide?

The InChIKey is TYSTYJIPQGJEKV-YPTRMGPNSA-L. The full InChI is InChI=1S/C67H78F2N5O19S2.2Na.H2O/c68-36-54(81)73-56-50(77)34-66(40-75,92-60(56)58(83)52(79)38-71-63(86)47-21-15-43(16-22-47)41-10-3-1-4-11-41)90-28-8-32-95-33-27-70-62(85)46-25-19-45(20-26-46)49(76)14-7-30-94-31-9-29-91-67(65(88)89)35-51(78)57(74-55(82)37-69)61(93-67)59(84)53(80)39-72-64(87)48-23-17-44(18-24-48)42-12-5-2-6-13-42;;;/h1-6,10-13,15-26,50-53,56-61,77-80,83-84H,7-9,14,27-39H2,(H,70,85)(H,71,86)(H,72,87)(H,73,81)(H,74,82)(H,88,89);;;1H2/q-1;2*+1;/p-2/t50-,51-,52+,53+,56+,57+,58+,59+,60+,61+,66+,67+;;;/m0.../s1.

What are the key properties of disodium;(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-5-[(2-fluoroacetyl)amino]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate;hydroxide?

disodium;(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-5-[(2-fluoroacetyl)amino]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate;hydroxide has a molecular weight of 1421.49 g/mol, XLogP of -4.41, 37 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-5-[(2-fluoroacetyl)amino]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate;hydroxide is sourced from PubChem (CID 160939034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).