(2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-(2-methylprop-2-enoxy)pentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C100H158N11O33S+ — CID 137417067

About (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-(2-methylprop-2-enoxy)pentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-(2-methylprop-2-enoxy)pentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 137417067) has the molecular formula C100H158N11O33S+ and a molecular weight of 2074.47 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-(2-methylprop-2-enoxy)pentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-(2-methylprop-2-enoxy)pentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 137417067
• Molecular Formula: C100H158N11O33S+
• Molecular Weight: 2074.47 g/mol
• Exact Mass: 2073.07
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-(2-methylprop-2-enoxy)pentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C=C(C)CO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCC[N+]1(C)Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)[C@H](CNC(=O)OC(C)(C)C)N2C(=O)C=CC2=O)c1)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C100H157N11O33S/c1-14-68(6)85(95(123)109(11)76(67(4)5)61-80(141-64-66(2)3)94-107-75(65-145-94)91(120)104-72(58-69(7)96(124)125)59-70-22-16-15-17-23-70)108-93(122)78-25-19-21-34-111(78,12)63-71-26-27-79(142-98-88(118)86(116)87(117)89(143-98)97(126)127)74(60-71)105-82(113)30-33-102-90(119)73(106-92(121)77(110-83(114)28-29-84(110)115)62-103-99(128)144-100(8,9)10)24-18-20-32-101-81(112)31-35-130-38-39-132-42-43-134-46-47-136-50-51-138-54-55-140-57-56-139-53-52-137-49-48-135-45-44-133-41-40-131-37-36-129-13/h15-17,22-23,26-29,60,65,67-69,72-73,76-78,80,85-89,98,116-118H,2,14,18-21,24-25,30-59,61-64H2,1,3-13H3,(H8-,101,102,103,104,105,106,108,112,113,119,120,121,122,124,125,126,127,128)/p+1/t68-,69-,72+,73-,76+,77-,78+,80+,85-,86-,87-,88+,89-,98+,111?/m0/s1
• InChIKey: KGZPHLPGQYUEHG-OZONFEBLSA-O
• XLogP: 4.36
• TPSA: 557.25 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 76
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2074.47
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-(2-methylprop-2-enoxy)pentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-(2-methylprop-2-enoxy)pentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 137417067) is (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-(2-methylprop-2-enoxy)pentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-(2-methylprop-2-enoxy)pentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-(2-methylprop-2-enoxy)pentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C=C(C)CO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCC[N+]1(C)Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)[C@H](CNC(=O)OC(C)(C)C)N2C(=O)C=CC2=O)c1)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-(2-methylprop-2-enoxy)pentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is KGZPHLPGQYUEHG-OZONFEBLSA-O. The full InChI is InChI=1S/C100H157N11O33S/c1-14-68(6)85(95(123)109(11)76(67(4)5)61-80(141-64-66(2)3)94-107-75(65-145-94)91(120)104-72(58-69(7)96(124)125)59-70-22-16-15-17-23-70)108-93(122)78-25-19-21-34-111(78,12)63-71-26-27-79(142-98-88(118)86(116)87(117)89(143-98)97(126)127)74(60-71)105-82(113)30-33-102-90(119)73(106-92(121)77(110-83(114)28-29-84(110)115)62-103-99(128)144-100(8,9)10)24-18-20-32-101-81(112)31-35-130-38-39-132-42-43-134-46-47-136-50-51-138-54-55-140-57-56-139-53-52-137-49-48-135-45-44-133-41-40-131-37-36-129-13/h15-17,22-23,26-29,60,65,67-69,72-73,76-78,80,85-89,98,116-118H,2,14,18-21,24-25,30-59,61-64H2,1,3-13H3,(H8-,101,102,103,104,105,106,108,112,113,119,120,121,122,124,125,126,127,128)/p+1/t68-,69-,72+,73-,76+,77-,78+,80+,85-,86-,87-,88+,89-,98+,111?/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-(2-methylprop-2-enoxy)pentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-(2-methylprop-2-enoxy)pentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 2074.47 g/mol, XLogP of 4.36, 76 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-(2-methylprop-2-enoxy)pentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 137417067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).