(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]-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C88H144N9O28S+ — CID 137407021

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]-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]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]-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 137407021) has the molecular formula C88H144N9O28S+ and a molecular weight of 1808.22 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]-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]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]-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 137407021
• Molecular Formula: C88H144N9O28S+
• Molecular Weight: 1808.22 g/mol
• Exact Mass: 1806.98
• 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]-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]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)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](N)C(=O)NCCC)c1)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C88H143N9O28S/c1-11-27-91-80(102)67(89)22-16-18-28-90-74(98)26-30-111-31-32-112-33-34-113-35-36-114-37-38-115-39-40-116-41-42-117-43-44-118-45-46-119-47-48-120-49-50-121-51-52-122-88(110)94-68-55-65(24-25-72(68)124-87-78(101)76(99)77(100)79(125-87)86(108)109)57-97(10)29-19-17-23-71(97)82(104)95-75(62(7)12-2)84(105)96(9)70(61(5)6)56-73(123-58-60(3)4)83-93-69(59-126-83)81(103)92-66(53-63(8)85(106)107)54-64-20-14-13-15-21-64/h13-15,20-21,24-25,55,59,61-63,66-67,70-71,73,75-79,87,99-101H,3,11-12,16-19,22-23,26-54,56-58,89H2,1-2,4-10H3,(H6-,90,91,92,94,95,98,102,103,104,106,107,108,109,110)/p+1/t62-,63-,66+,67-,70+,71+,73+,75-,76-,77-,78+,79-,87+,97?/m0/s1
• InChIKey: LFLQAGIKAYNZJM-OWELTFRBSA-O
• XLogP: 5.36
• TPSA: 478.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 70
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1808.22
LogP ≤ 5	5.36
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': 'isolated_alkene', '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]-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]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]-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 137407021) 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]-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]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]-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]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]-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]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)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](N)C(=O)NCCC)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-[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]-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is LFLQAGIKAYNZJM-OWELTFRBSA-O. The full InChI is InChI=1S/C88H143N9O28S/c1-11-27-91-80(102)67(89)22-16-18-28-90-74(98)26-30-111-31-32-112-33-34-113-35-36-114-37-38-115-39-40-116-41-42-117-43-44-118-45-46-119-47-48-120-49-50-121-51-52-122-88(110)94-68-55-65(24-25-72(68)124-87-78(101)76(99)77(100)79(125-87)86(108)109)57-97(10)29-19-17-23-71(97)82(104)95-75(62(7)12-2)84(105)96(9)70(61(5)6)56-73(123-58-60(3)4)83-93-69(59-126-83)81(103)92-66(53-63(8)85(106)107)54-64-20-14-13-15-21-64/h13-15,20-21,24-25,55,59,61-63,66-67,70-71,73,75-79,87,99-101H,3,11-12,16-19,22-23,26-54,56-58,89H2,1-2,4-10H3,(H6-,90,91,92,94,95,98,102,103,104,106,107,108,109,110)/p+1/t62-,63-,66+,67-,70+,71+,73+,75-,76-,77-,78+,79-,87+,97?/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]-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]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]-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1808.22 g/mol, XLogP of 5.36, 70 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]-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 137407021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).