(2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[(3S,4S)-3-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-4-methylhexanoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-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

C87H141N8O29S+ — CID 161320957

About (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[(3S,4S)-3-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-4-methylhexanoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-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-[(3S,4S)-3-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-4-methylhexanoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-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 161320957) has the molecular formula C87H141N8O29S+ and a molecular weight of 1795.18 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[(3S,4S)-3-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-4-methylhexanoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-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-[(3S,4S)-3-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-4-methylhexanoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-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: 161320957
• Molecular Formula: C87H141N8O29S+
• Molecular Weight: 1795.18 g/mol
• Exact Mass: 1793.95
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[(3S,4S)-3-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-4-methylhexanoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-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: CC[C@H](C)[C@H](CC(=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](N)CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)c1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C87H140N8O29S/c1-10-60(4)66(84(105)94(7)70(59(2)3)56-74(122-62(6)96)83-93-69(58-125-83)82(104)91-65(52-61(5)85(106)107)53-63-18-12-11-13-19-63)55-72(97)71-21-15-17-28-95(71,8)57-64-22-23-73(123-87-79(102)77(100)78(101)80(124-87)86(108)109)68(54-64)92-76(99)24-27-90-81(103)67(88)20-14-16-26-89-75(98)25-29-111-32-33-113-36-37-115-40-41-117-44-45-119-48-49-121-51-50-120-47-46-118-43-42-116-39-38-114-35-34-112-31-30-110-9/h11-13,18-19,22-23,54,58-61,65-67,70-71,74,77-80,87,100-102H,10,14-17,20-21,24-53,55-57,88H2,1-9H3,(H5-,89,90,91,92,98,99,103,104,106,107,108,109)/p+1/t60-,61-,65+,66-,67-,70+,71+,74+,77-,78-,79+,80-,87+,95?/m0/s1
• InChIKey: AOMNKLWDAQOUGJ-ZJEVKUBCSA-O
• XLogP: 4.44
• TPSA: 483.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 70
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1795.18
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(3S,4S)-3-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-4-methylhexanoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-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-[(3S,4S)-3-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-4-methylhexanoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-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 161320957) is (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[(3S,4S)-3-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-4-methylhexanoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-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-[(3S,4S)-3-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-4-methylhexanoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-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-[(3S,4S)-3-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-4-methylhexanoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-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 CC[C@H](C)[C@H](CC(=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](N)CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)c1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[(3S,4S)-3-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-4-methylhexanoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-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 AOMNKLWDAQOUGJ-ZJEVKUBCSA-O. The full InChI is InChI=1S/C87H140N8O29S/c1-10-60(4)66(84(105)94(7)70(59(2)3)56-74(122-62(6)96)83-93-69(58-125-83)82(104)91-65(52-61(5)85(106)107)53-63-18-12-11-13-19-63)55-72(97)71-21-15-17-28-95(71,8)57-64-22-23-73(123-87-79(102)77(100)78(101)80(124-87)86(108)109)68(54-64)92-76(99)24-27-90-81(103)67(88)20-14-16-26-89-75(98)25-29-111-32-33-113-36-37-115-40-41-117-44-45-119-48-49-121-51-50-120-47-46-118-43-42-116-39-38-114-35-34-112-31-30-110-9/h11-13,18-19,22-23,54,58-61,65-67,70-71,74,77-80,87,100-102H,10,14-17,20-21,24-53,55-57,88H2,1-9H3,(H5-,89,90,91,92,98,99,103,104,106,107,108,109)/p+1/t60-,61-,65+,66-,67-,70+,71+,74+,77-,78-,79+,80-,87+,95?/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[(3S,4S)-3-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-4-methylhexanoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-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-[(3S,4S)-3-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-4-methylhexanoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-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 1795.18 g/mol, XLogP of 4.44, 70 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[(3S,4S)-3-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylcarbamoyl]-4-methylhexanoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-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 161320957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).