(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3S)-3-[[3-[3-[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]-2-[[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]methyl]-2-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methylcarbamoyl]-5-carboxypentanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C85H112N14O43 — CID 165038554

About (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3S)-3-[[3-[3-[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]-2-[[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]methyl]-2-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methylcarbamoyl]-5-carboxypentanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3S)-3-[[3-[3-[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]-2-[[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]methyl]-2-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methylcarbamoyl]-5-carboxypentanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 165038554) has the molecular formula C85H112N14O43 and a molecular weight of 2017.89 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3S)-3-[[3-[3-[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]-2-[[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]methyl]-2-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methylcarbamoyl]-5-carboxypentanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3S)-3-[[3-[3-[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]-2-[[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]methyl]-2-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methylcarbamoyl]-5-carboxypentanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 165038554
• Molecular Formula: C85H112N14O43
• Molecular Weight: 2017.89 g/mol
• Exact Mass: 2016.70
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3S)-3-[[3-[3-[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]-2-[[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]methyl]-2-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methylcarbamoyl]-5-carboxypentanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)C[C@H](CCC(=O)O)C(=O)NCC2=CN(CC(CN3C=C(CNC(=O)[C@@H](CCC(=O)O)CC(=O)c4cc(COC(C)=O)ccc4O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)NN3)(CN3C=C(CNC(=O)[C@@H](CCC(=O)O)CC(=O)c4cc(COC(C)=O)ccc4O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)NN3)NC(=O)COCCOCCON)NN2)c1
• InChI: InChI=1S/C85H112N14O43/c1-39(100)133-32-42-4-10-57(137-82-70(119)64(113)67(116)73(140-82)79(125)126)51(20-42)54(103)23-45(7-13-61(107)108)76(122)87-26-48-29-97(94-91-48)36-85(90-60(106)35-132-17-16-131-18-19-136-86,37-98-30-49(92-95-98)27-88-77(123)46(8-14-62(109)110)24-55(104)52-21-43(33-134-40(2)101)5-11-58(52)138-83-71(120)65(114)68(117)74(141-83)80(127)128)38-99-31-50(93-96-99)28-89-78(124)47(9-15-63(111)112)25-56(105)53-22-44(34-135-41(3)102)6-12-59(53)139-84-72(121)66(115)69(118)75(142-84)81(129)130/h4-6,10-12,20-22,29-31,45-47,64-75,82-84,91-96,113-121H,7-9,13-19,23-28,32-38,86H2,1-3H3,(H,87,122)(H,88,123)(H,89,124)(H,90,106)(H,107,108)(H,109,110)(H,111,112)(H,125,126)(H,127,128)(H,129,130)/t45-,46-,47-,64-,65-,66-,67-,68-,69-,70+,71+,72+,73-,74-,75-,82+,83+,84+/m0/s1
• InChIKey: NTKJLLUCWKKKMH-IXBCKKQISA-N
• XLogP: -8.12
• TPSA: 843.37 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 47
• Rotatable Bonds: 57
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2017.89
LogP ≤ 5	-8.12
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3S)-3-[[3-[3-[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]-2-[[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]methyl]-2-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methylcarbamoyl]-5-carboxypentanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3S)-3-[[3-[3-[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]-2-[[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]methyl]-2-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methylcarbamoyl]-5-carboxypentanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 165038554) is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3S)-3-[[3-[3-[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]-2-[[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]methyl]-2-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methylcarbamoyl]-5-carboxypentanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3S)-3-[[3-[3-[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]-2-[[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]methyl]-2-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methylcarbamoyl]-5-carboxypentanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3S)-3-[[3-[3-[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]-2-[[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]methyl]-2-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methylcarbamoyl]-5-carboxypentanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)C[C@H](CCC(=O)O)C(=O)NCC2=CN(CC(CN3C=C(CNC(=O)[C@@H](CCC(=O)O)CC(=O)c4cc(COC(C)=O)ccc4O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)NN3)(CN3C=C(CNC(=O)[C@@H](CCC(=O)O)CC(=O)c4cc(COC(C)=O)ccc4O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)NN3)NC(=O)COCCOCCON)NN2)c1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3S)-3-[[3-[3-[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]-2-[[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]methyl]-2-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methylcarbamoyl]-5-carboxypentanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is NTKJLLUCWKKKMH-IXBCKKQISA-N. The full InChI is InChI=1S/C85H112N14O43/c1-39(100)133-32-42-4-10-57(137-82-70(119)64(113)67(116)73(140-82)79(125)126)51(20-42)54(103)23-45(7-13-61(107)108)76(122)87-26-48-29-97(94-91-48)36-85(90-60(106)35-132-17-16-131-18-19-136-86,37-98-30-49(92-95-98)27-88-77(123)46(8-14-62(109)110)24-55(104)52-21-43(33-134-40(2)101)5-11-58(52)138-83-71(120)65(114)68(117)74(141-83)80(127)128)38-99-31-50(93-96-99)28-89-78(124)47(9-15-63(111)112)25-56(105)53-22-44(34-135-41(3)102)6-12-59(53)139-84-72(121)66(115)69(118)75(142-84)81(129)130/h4-6,10-12,20-22,29-31,45-47,64-75,82-84,91-96,113-121H,7-9,13-19,23-28,32-38,86H2,1-3H3,(H,87,122)(H,88,123)(H,89,124)(H,90,106)(H,107,108)(H,109,110)(H,111,112)(H,125,126)(H,127,128)(H,129,130)/t45-,46-,47-,64-,65-,66-,67-,68-,69-,70+,71+,72+,73-,74-,75-,82+,83+,84+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3S)-3-[[3-[3-[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]-2-[[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]methyl]-2-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methylcarbamoyl]-5-carboxypentanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3S)-3-[[3-[3-[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]-2-[[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]methyl]-2-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methylcarbamoyl]-5-carboxypentanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 2017.89 g/mol, XLogP of -8.12, 57 rotatable bonds, 26 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3S)-3-[[3-[3-[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]-2-[[5-[[[(2S)-4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2-(2-carboxyethyl)-4-oxobutanoyl]amino]methyl]-1,2-dihydrotriazol-3-yl]methyl]-2-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methylcarbamoyl]-5-carboxypentanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 165038554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).