(2S,3S,5R,6S)-6-[4-[[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methoxymethyl-[2-(dimethylamino)ethyl]carbamoyl]oxymethyl]-2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C51H60FN7O17 — CID 171520862

About (2S,3S,5R,6S)-6-[4-[[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methoxymethyl-[2-(dimethylamino)ethyl]carbamoyl]oxymethyl]-2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,5R,6S)-6-[4-[[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methoxymethyl-[2-(dimethylamino)ethyl]carbamoyl]oxymethyl]-2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171520862) has the molecular formula C51H60FN7O17 and a molecular weight of 1062.07 g/mol. Its IUPAC name is (2S,3S,5R,6S)-6-[4-[[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methoxymethyl-[2-(dimethylamino)ethyl]carbamoyl]oxymethyl]-2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,5R,6S)-6-[4-[[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methoxymethyl-[2-(dimethylamino)ethyl]carbamoyl]oxymethyl]-2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 171520862
• Molecular Formula: C51H60FN7O17
• Molecular Weight: 1062.07 g/mol
• Exact Mass: 1061.40
• IUPAC Name: (2S,3S,5R,6S)-6-[4-[[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methoxymethyl-[2-(dimethylamino)ethyl]carbamoyl]oxymethyl]-2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCC(C)C1CC(=O)N(CCC(=O)Nc2cc(COC(=O)N(CCN(C)C)COCc3c4c(nc5cc(F)c(N)cc35)-c3cc5c(c(=O)n3C4)COC(=O)[C@]5(O)CC)ccc2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)C(O)[C@H]2O)C1=O
• InChI: InChI=1S/C51H60FN7O17/c1-6-24(3)26-16-39(61)58(45(26)65)11-10-38(60)54-35-14-25(8-9-37(35)75-48-43(64)41(62)42(63)44(76-48)47(67)68)20-74-50(70)57(13-12-56(4)5)23-72-21-29-27-15-33(53)32(52)18-34(27)55-40-28(29)19-59-36(40)17-31-30(46(59)66)22-73-49(69)51(31,71)7-2/h8-9,14-15,17-18,24,26,41-44,48,62-64,71H,6-7,10-13,16,19-23,53H2,1-5H3,(H,54,60)(H,67,68)/t24?,26?,41?,42-,43+,44-,48+,51-/m0/s1
• InChIKey: MYBNGCNQTHVNFC-LADJTCAYSA-N
• XLogP: 1.50
• TPSA: 332.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.07
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6S)-6-[4-[[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methoxymethyl-[2-(dimethylamino)ethyl]carbamoyl]oxymethyl]-2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,5R,6S)-6-[4-[[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methoxymethyl-[2-(dimethylamino)ethyl]carbamoyl]oxymethyl]-2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171520862) is (2S,3S,5R,6S)-6-[4-[[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methoxymethyl-[2-(dimethylamino)ethyl]carbamoyl]oxymethyl]-2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,5R,6S)-6-[4-[[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methoxymethyl-[2-(dimethylamino)ethyl]carbamoyl]oxymethyl]-2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,5R,6S)-6-[4-[[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methoxymethyl-[2-(dimethylamino)ethyl]carbamoyl]oxymethyl]-2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCC(C)C1CC(=O)N(CCC(=O)Nc2cc(COC(=O)N(CCN(C)C)COCc3c4c(nc5cc(F)c(N)cc35)-c3cc5c(c(=O)n3C4)COC(=O)[C@]5(O)CC)ccc2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)C(O)[C@H]2O)C1=O.

What is the InChIKey of (2S,3S,5R,6S)-6-[4-[[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methoxymethyl-[2-(dimethylamino)ethyl]carbamoyl]oxymethyl]-2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is MYBNGCNQTHVNFC-LADJTCAYSA-N. The full InChI is InChI=1S/C51H60FN7O17/c1-6-24(3)26-16-39(61)58(45(26)65)11-10-38(60)54-35-14-25(8-9-37(35)75-48-43(64)41(62)42(63)44(76-48)47(67)68)20-74-50(70)57(13-12-56(4)5)23-72-21-29-27-15-33(53)32(52)18-34(27)55-40-28(29)19-59-36(40)17-31-30(46(59)66)22-73-49(69)51(31,71)7-2/h8-9,14-15,17-18,24,26,41-44,48,62-64,71H,6-7,10-13,16,19-23,53H2,1-5H3,(H,54,60)(H,67,68)/t24?,26?,41?,42-,43+,44-,48+,51-/m0/s1.

What are the key properties of (2S,3S,5R,6S)-6-[4-[[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methoxymethyl-[2-(dimethylamino)ethyl]carbamoyl]oxymethyl]-2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,5R,6S)-6-[4-[[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methoxymethyl-[2-(dimethylamino)ethyl]carbamoyl]oxymethyl]-2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1062.07 g/mol, XLogP of 1.50, 19 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5R,6S)-6-[4-[[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methoxymethyl-[2-(dimethylamino)ethyl]carbamoyl]oxymethyl]-2-[3-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171520862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).