(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-methylpropanoyloxy)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

C88H144N9O29S+ — CID 137407095

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-methylpropanoyloxy)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-methylpropanoyloxy)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 137407095) has the molecular formula C88H144N9O29S+ and a molecular weight of 1824.22 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-methylpropanoyloxy)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-methylpropanoyloxy)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: 137407095
• Molecular Formula: C88H144N9O29S+
• Molecular Weight: 1824.22 g/mol
• Exact Mass: 1822.98
• 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-methylpropanoyloxy)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: 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](OC(=O)C(C)C)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/C88H143N9O29S/c1-11-27-91-79(102)66(89)22-16-18-28-90-73(98)26-30-112-31-32-113-33-34-114-35-36-115-37-38-116-39-40-117-41-42-118-43-44-119-45-46-120-47-48-121-49-50-122-51-52-123-88(111)94-67-55-64(24-25-71(67)125-87-77(101)75(99)76(100)78(126-87)85(108)109)57-97(10)29-19-17-23-70(97)81(104)95-74(61(7)12-2)83(105)96(9)69(59(3)4)56-72(124-86(110)60(5)6)82-93-68(58-127-82)80(103)92-65(53-62(8)84(106)107)54-63-20-14-13-15-21-63/h13-15,20-21,24-25,55,58-62,65-66,69-70,72,74-78,87,99-101H,11-12,16-19,22-23,26-54,56-57,89H2,1-10H3,(H6-,90,91,92,94,95,98,102,103,104,106,107,108,109,111)/p+1/t61-,62-,65+,66-,69+,70+,72+,74-,75-,76-,77+,78-,87+,97?/m0/s1
• InChIKey: UOTMGSIDACVDMY-WUPOUQFYSA-O
• XLogP: 4.97
• TPSA: 495.53 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 69
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1824.22
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	11
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-[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-methylpropanoyloxy)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-methylpropanoyloxy)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 137407095) 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-methylpropanoyloxy)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-methylpropanoyloxy)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-methylpropanoyloxy)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 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](OC(=O)C(C)C)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]-4-methyl-1-(2-methylpropanoyloxy)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 UOTMGSIDACVDMY-WUPOUQFYSA-O. The full InChI is InChI=1S/C88H143N9O29S/c1-11-27-91-79(102)66(89)22-16-18-28-90-73(98)26-30-112-31-32-113-33-34-114-35-36-115-37-38-116-39-40-117-41-42-118-43-44-119-45-46-120-47-48-121-49-50-122-51-52-123-88(111)94-67-55-64(24-25-71(67)125-87-77(101)75(99)76(100)78(126-87)85(108)109)57-97(10)29-19-17-23-70(97)81(104)95-74(61(7)12-2)83(105)96(9)69(59(3)4)56-72(124-86(110)60(5)6)82-93-68(58-127-82)80(103)92-65(53-62(8)84(106)107)54-63-20-14-13-15-21-63/h13-15,20-21,24-25,55,58-62,65-66,69-70,72,74-78,87,99-101H,11-12,16-19,22-23,26-54,56-57,89H2,1-10H3,(H6-,90,91,92,94,95,98,102,103,104,106,107,108,109,111)/p+1/t61-,62-,65+,66-,69+,70+,72+,74-,75-,76-,77+,78-,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-methylpropanoyloxy)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-methylpropanoyloxy)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 1824.22 g/mol, XLogP of 4.97, 69 rotatable bonds, 11 hydrogen bond donors, and 30 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-methylpropanoyloxy)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 137407095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).