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

C93H146N11O32S+ — CID 137407026

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

(2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 137407026) has the molecular formula C93H146N11O32S+ and a molecular weight of 1962.30 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]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-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 137407026
• Molecular Formula: C93H146N11O32S+
• Molecular Weight: 1962.30 g/mol
• Exact Mass: 1960.99
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCCNC(=O)[C@H](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(C)=O)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)NC(=O)[C@H](CN)N1C(=O)C=CC1=O
• InChI: InChI=1S/C93H145N11O32S/c1-10-28-96-84(112)68(98-86(114)72(58-94)103-77(107)25-26-78(103)108)21-15-17-29-95-76(106)27-31-122-32-33-123-34-35-124-36-37-125-38-39-126-40-41-127-42-43-128-44-45-129-46-47-130-48-49-131-50-51-132-52-53-133-93(121)100-69-56-66(23-24-74(69)135-92-82(111)80(109)81(110)83(136-92)91(119)120)59-104(9)30-18-16-22-73(104)87(115)101-79(62(5)11-2)89(116)102(8)71(61(3)4)57-75(134-64(7)105)88-99-70(60-137-88)85(113)97-67(54-63(6)90(117)118)55-65-19-13-12-14-20-65/h12-14,19-20,23-26,56,60-63,67-68,71-73,75,79-83,92,109-111H,10-11,15-18,21-22,27-55,57-59,94H2,1-9H3,(H7-,95,96,97,98,100,101,106,112,113,114,115,117,118,119,120,121)/p+1/t62-,63-,67+,68-,71+,72-,73+,75+,79-,80-,81-,82+,83-,92+,104?/m0/s1
• InChIKey: HZVWCFFCEVANPW-TVKPAKCVSA-O
• XLogP: 2.74
• TPSA: 562.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 72
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1962.30
LogP ≤ 5	2.74
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': '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-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]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-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 137407026) is (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]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-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]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-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCNC(=O)[C@H](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(C)=O)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)NC(=O)[C@H](CN)N1C(=O)C=CC1=O.

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

The InChIKey is HZVWCFFCEVANPW-TVKPAKCVSA-O. The full InChI is InChI=1S/C93H145N11O32S/c1-10-28-96-84(112)68(98-86(114)72(58-94)103-77(107)25-26-78(103)108)21-15-17-29-95-76(106)27-31-122-32-33-123-34-35-124-36-37-125-38-39-126-40-41-127-42-43-128-44-45-129-46-47-130-48-49-131-50-51-132-52-53-133-93(121)100-69-56-66(23-24-74(69)135-92-82(111)80(109)81(110)83(136-92)91(119)120)59-104(9)30-18-16-22-73(104)87(115)101-79(62(5)11-2)89(116)102(8)71(61(3)4)57-75(134-64(7)105)88-99-70(60-137-88)85(113)97-67(54-63(6)90(117)118)55-65-19-13-12-14-20-65/h12-14,19-20,23-26,56,60-63,67-68,71-73,75,79-83,92,109-111H,10-11,15-18,21-22,27-55,57-59,94H2,1-9H3,(H7-,95,96,97,98,100,101,106,112,113,114,115,117,118,119,120,121)/p+1/t62-,63-,67+,68-,71+,72-,73+,75+,79-,80-,81-,82+,83-,92+,104?/m0/s1.

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

(2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1962.30 g/mol, XLogP of 2.74, 72 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-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 137407026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).