(2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

C67H77F4N5O19S2 — CID 161338558

About (2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-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)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 161338558) has the molecular formula C67H77F4N5O19S2 and a molecular weight of 1396.49 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)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-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)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 161338558
• Molecular Formula: C67H77F4N5O19S2
• Molecular Weight: 1396.49 g/mol
• Exact Mass: 1395.46
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3c(F)cccc3F)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(-c5c(F)cccc5F)cc4)O3)cc2)C[C@@H]1O
• InChI: InChI=1S/C67H77F4N5O19S2/c1-37(78)75-56-50(81)32-66(36-77,94-60(56)58(85)52(83)34-73-63(88)43-21-15-40(16-22-43)54-45(68)8-3-9-46(54)69)92-26-6-30-97-31-25-72-62(87)42-19-13-39(14-20-42)49(80)12-5-28-96-29-7-27-93-67(65(90)91)33-51(82)57(76-38(2)79)61(95-67)59(86)53(84)35-74-64(89)44-23-17-41(18-24-44)55-47(70)10-4-11-48(55)71/h3-4,8-11,13-24,36,50-53,56-61,81-86H,5-7,12,25-35H2,1-2H3,(H,72,87)(H,73,88)(H,74,89)(H,75,78)(H,76,79)(H,90,91)/t50-,51-,52+,53+,56+,57+,58+,59+,60+,61+,66+,67+/m0/s1
• InChIKey: SPZXHFCXRPNMQN-XVSDIUPWSA-N
• XLogP: 3.84
• TPSA: 375.24 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.49
LogP ≤ 5	3.84
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,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-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)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (CID 161338558) is (2R,4S,5R,6R)-5-acetamido-2-[3-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-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)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-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)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3c(F)cccc3F)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(-c5c(F)cccc5F)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)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is SPZXHFCXRPNMQN-XVSDIUPWSA-N. The full InChI is InChI=1S/C67H77F4N5O19S2/c1-37(78)75-56-50(81)32-66(36-77,94-60(56)58(85)52(83)34-73-63(88)43-21-15-40(16-22-43)54-45(68)8-3-9-46(54)69)92-26-6-30-97-31-25-72-62(87)42-19-13-39(14-20-42)49(80)12-5-28-96-29-7-27-93-67(65(90)91)33-51(82)57(76-38(2)79)61(95-67)59(86)53(84)35-74-64(89)44-23-17-41(18-24-44)55-47(70)10-4-11-48(55)71/h3-4,8-11,13-24,36,50-53,56-61,81-86H,5-7,12,25-35H2,1-2H3,(H,72,87)(H,73,88)(H,74,89)(H,75,78)(H,76,79)(H,90,91)/t50-,51-,52+,53+,56+,57+,58+,59+,60+,61+,66+,67+/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)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-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)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1396.49 g/mol, XLogP of 3.84, 35 rotatable bonds, 12 hydrogen bond donors, and 20 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)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-2-formyl-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylpropoxy]-6-[(1R,2R)-3-[[4-(2,6-difluorophenyl)benzoyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 161338558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).