[(3R,4S)-1-[4-[[1-[[2-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-5-[[3-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate

C84H132N11O41P — CID 167583297

About [(3R,4S)-1-[4-[[1-[[2-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-5-[[3-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate

[(3R,4S)-1-[4-[[1-[[2-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-5-[[3-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate (PubChem CID 167583297) has the molecular formula C84H132N11O41P and a molecular weight of 1982.99 g/mol. Its IUPAC name is [(3R,4S)-1-[4-[[1-[[2-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-5-[[3-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(3R,4S)-1-[4-[[1-[[2-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-5-[[3-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate
• PubChem CID: 167583297
• Molecular Formula: C84H132N11O41P
• Molecular Weight: 1982.99 g/mol
• Exact Mass: 1981.83
• IUPAC Name: [(3R,4S)-1-[4-[[1-[[2-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-5-[[3-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate
• SMILES: CC(=O)NC1C(OCCOCCNC(=O)c2cc(CC(=O)CNC(=O)CCC(NC(=O)CCC(=O)N3C[C@](C)(COP(=O)(O)O)[C@](C)(CO)C3)C(=O)NCC(=O)Nc3cc(C(=O)NCCOCCOC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4C)cc(C(=O)NCCOCCOC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)c3)cc(C(=O)NCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)C3C)c2)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C84H132N11O41P/c1-44-66(108)68(110)56(36-96)133-79(44)128-23-19-124-15-11-85-74(116)49-27-48(28-50(30-49)75(117)86-12-16-126-21-25-130-81-64(91-46(3)101)72(114)70(112)58(38-98)135-81)29-54(103)34-89-60(104)8-7-55(94-61(105)9-10-63(107)95-40-83(5,42-100)84(6,41-95)43-132-137(121,122)123)78(120)90-35-62(106)93-53-32-51(76(118)87-13-17-125-20-24-129-80-45(2)67(109)69(111)57(37-97)134-80)31-52(33-53)77(119)88-14-18-127-22-26-131-82-65(92-47(4)102)73(115)71(113)59(39-99)136-82/h27-28,30-33,44-45,55-59,64-73,79-82,96-100,108-115H,7-26,29,34-43H2,1-6H3,(H,85,116)(H,86,117)(H,87,118)(H,88,119)(H,89,104)(H,90,120)(H,91,101)(H,92,102)(H,93,106)(H,94,105)(H2,121,122,123)/t44?,45-,55?,56-,57-,58-,59-,64?,65-,66-,67-,68+,69+,70+,71+,72-,73-,79?,80?,81?,82?,83+,84-/m1/s1
• InChIKey: HLUPXDFHWZBARX-JIZNXZCSSA-N
• XLogP: -10.24
• TPSA: 768.89 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 39
• Rotatable Bonds: 57
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1982.99
LogP ≤ 5	-10.24
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[4-[[1-[[2-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-5-[[3-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate?

The IUPAC name of [(3R,4S)-1-[4-[[1-[[2-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-5-[[3-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate (CID 167583297) is [(3R,4S)-1-[4-[[1-[[2-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-5-[[3-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(3R,4S)-1-[4-[[1-[[2-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-5-[[3-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(3R,4S)-1-[4-[[1-[[2-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-5-[[3-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate is CC(=O)NC1C(OCCOCCNC(=O)c2cc(CC(=O)CNC(=O)CCC(NC(=O)CCC(=O)N3C[C@](C)(COP(=O)(O)O)[C@](C)(CO)C3)C(=O)NCC(=O)Nc3cc(C(=O)NCCOCCOC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4C)cc(C(=O)NCCOCCOC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)c3)cc(C(=O)NCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)C3C)c2)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of [(3R,4S)-1-[4-[[1-[[2-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-5-[[3-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate?

The InChIKey is HLUPXDFHWZBARX-JIZNXZCSSA-N. The full InChI is InChI=1S/C84H132N11O41P/c1-44-66(108)68(110)56(36-96)133-79(44)128-23-19-124-15-11-85-74(116)49-27-48(28-50(30-49)75(117)86-12-16-126-21-25-130-81-64(91-46(3)101)72(114)70(112)58(38-98)135-81)29-54(103)34-89-60(104)8-7-55(94-61(105)9-10-63(107)95-40-83(5,42-100)84(6,41-95)43-132-137(121,122)123)78(120)90-35-62(106)93-53-32-51(76(118)87-13-17-125-20-24-129-80-45(2)67(109)69(111)57(37-97)134-80)31-52(33-53)77(119)88-14-18-127-22-26-131-82-65(92-47(4)102)73(115)71(113)59(39-99)136-82/h27-28,30-33,44-45,55-59,64-73,79-82,96-100,108-115H,7-26,29,34-43H2,1-6H3,(H,85,116)(H,86,117)(H,87,118)(H,88,119)(H,89,104)(H,90,120)(H,91,101)(H,92,102)(H,93,106)(H,94,105)(H2,121,122,123)/t44?,45-,55?,56-,57-,58-,59-,64?,65-,66-,67-,68+,69+,70+,71+,72-,73-,79?,80?,81?,82?,83+,84-/m1/s1.

What are the key properties of [(3R,4S)-1-[4-[[1-[[2-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-5-[[3-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate?

[(3R,4S)-1-[4-[[1-[[2-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-5-[[3-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate has a molecular weight of 1982.99 g/mol, XLogP of -10.24, 57 rotatable bonds, 25 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-1-[4-[[1-[[2-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-5-[[3-[3-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]phenyl]-2-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 167583297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).