(2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6,7,8-trifluoro-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]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C45H41F3N6O17 — CID 170217003

About (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6,7,8-trifluoro-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]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6,7,8-trifluoro-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]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 170217003) has the molecular formula C45H41F3N6O17 and a molecular weight of 994.84 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6,7,8-trifluoro-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]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6,7,8-trifluoro-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]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 170217003
• Molecular Formula: C45H41F3N6O17
• Molecular Weight: 994.84 g/mol
• Exact Mass: 994.25
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6,7,8-trifluoro-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]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(F)c(F)c1c2CNC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCN2C(=O)C=CC2=O)c1
• InChI: InChI=1S/C45H41F3N6O17/c1-2-45(67)22-12-26-35-20(15-54(26)40(62)21(22)17-68-43(45)65)19(32-25(52-35)13-23(46)33(47)34(32)48)14-50-44(66)69-16-18-3-4-27(70-42-38(61)36(59)37(60)39(71-42)41(63)64)24(11-18)51-29(56)7-9-49-28(55)8-10-53-30(57)5-6-31(53)58/h3-6,11-13,36-39,42,59-61,67H,2,7-10,14-17H2,1H3,(H,49,55)(H,50,66)(H,51,56)(H,63,64)/t36-,37-,38+,39-,42+,45-/m0/s1
• InChIKey: FRAUXBZLAQFYPR-AUDCWOTASA-N
• XLogP: -0.05
• TPSA: 331.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.84
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6,7,8-trifluoro-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]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6,7,8-trifluoro-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]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 170217003) is (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6,7,8-trifluoro-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]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6,7,8-trifluoro-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]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6,7,8-trifluoro-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]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(F)c(F)c1c2CNC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCN2C(=O)C=CC2=O)c1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6,7,8-trifluoro-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]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is FRAUXBZLAQFYPR-AUDCWOTASA-N. The full InChI is InChI=1S/C45H41F3N6O17/c1-2-45(67)22-12-26-35-20(15-54(26)40(62)21(22)17-68-43(45)65)19(32-25(52-35)13-23(46)33(47)34(32)48)14-50-44(66)69-16-18-3-4-27(70-42-38(61)36(59)37(60)39(71-42)41(63)64)24(11-18)51-29(56)7-9-49-28(55)8-10-53-30(57)5-6-31(53)58/h3-6,11-13,36-39,42,59-61,67H,2,7-10,14-17H2,1H3,(H,49,55)(H,50,66)(H,51,56)(H,63,64)/t36-,37-,38+,39-,42+,45-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6,7,8-trifluoro-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]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6,7,8-trifluoro-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]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 994.84 g/mol, XLogP of -0.05, 15 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6,7,8-trifluoro-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]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 170217003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).