(2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-ethoxy-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C86H142N9O28S+ — CID 137407069

About (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-ethoxy-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-ethoxy-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 137407069) has the molecular formula C86H142N9O28S+ and a molecular weight of 1782.18 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-ethoxy-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-ethoxy-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 137407069
• Molecular Formula: C86H142N9O28S+
• Molecular Weight: 1782.18 g/mol
• Exact Mass: 1780.97
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-ethoxy-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCCNC(=O)[C@@H](N)CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)Nc1cc(C[N+]2(C)CCCC[C@@H]2C(=O)N[C@H](C(=O)N(C)[C@H](C[C@@H](OCC)c2nc(C(=O)N[C@@H](Cc3ccccc3)C[C@H](C)C(=O)O)cs2)C(C)C)[C@@H](C)CC)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C86H141N9O28S/c1-10-27-89-78(100)65(87)22-16-18-28-88-72(96)26-30-109-31-32-110-33-34-111-35-36-112-37-38-113-39-40-114-41-42-115-43-44-116-45-46-117-47-48-118-49-50-119-51-52-121-86(108)92-66-55-63(24-25-70(66)122-85-76(99)74(97)75(98)77(123-85)84(106)107)57-95(9)29-19-17-23-69(95)80(102)93-73(60(6)11-2)82(103)94(8)68(59(4)5)56-71(120-12-3)81-91-67(58-124-81)79(101)90-64(53-61(7)83(104)105)54-62-20-14-13-15-21-62/h13-15,20-21,24-25,55,58-61,64-65,68-69,71,73-77,85,97-99H,10-12,16-19,22-23,26-54,56-57,87H2,1-9H3,(H6-,88,89,90,92,93,96,100,101,102,104,105,106,107,108)/p+1/t60-,61-,64+,65-,68+,69+,71+,73-,74-,75-,76+,77-,85+,95?/m0/s1
• InChIKey: NVDSMDUTOKGYFI-MEFKUHRMSA-O
• XLogP: 4.81
• TPSA: 478.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 69
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1782.18
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-ethoxy-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-ethoxy-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 137407069) is (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-ethoxy-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-ethoxy-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-ethoxy-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCNC(=O)[C@@H](N)CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)Nc1cc(C[N+]2(C)CCCC[C@@H]2C(=O)N[C@H](C(=O)N(C)[C@H](C[C@@H](OCC)c2nc(C(=O)N[C@@H](Cc3ccccc3)C[C@H](C)C(=O)O)cs2)C(C)C)[C@@H](C)CC)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-ethoxy-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is NVDSMDUTOKGYFI-MEFKUHRMSA-O. The full InChI is InChI=1S/C86H141N9O28S/c1-10-27-89-78(100)65(87)22-16-18-28-88-72(96)26-30-109-31-32-110-33-34-111-35-36-112-37-38-113-39-40-114-41-42-115-43-44-116-45-46-117-47-48-118-49-50-119-51-52-121-86(108)92-66-55-63(24-25-70(66)122-85-76(99)74(97)75(98)77(123-85)84(106)107)57-95(9)29-19-17-23-69(95)80(102)93-73(60(6)11-2)82(103)94(8)68(59(4)5)56-71(120-12-3)81-91-67(58-124-81)79(101)90-64(53-61(7)83(104)105)54-62-20-14-13-15-21-62/h13-15,20-21,24-25,55,58-61,64-65,68-69,71,73-77,85,97-99H,10-12,16-19,22-23,26-54,56-57,87H2,1-9H3,(H6-,88,89,90,92,93,96,100,101,102,104,105,106,107,108)/p+1/t60-,61-,64+,65-,68+,69+,71+,73-,74-,75-,76+,77-,85+,95?/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-ethoxy-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-ethoxy-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1782.18 g/mol, XLogP of 4.81, 69 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-ethoxy-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 137407069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).