(2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-8-[5-(hydroxymethyl)thiophen-2-yl]-7-methyl-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

C51H49FN6O18S — CID 170411264

About (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-8-[5-(hydroxymethyl)thiophen-2-yl]-7-methyl-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-fluoro-19-hydroxy-8-[5-(hydroxymethyl)thiophen-2-yl]-7-methyl-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 170411264) has the molecular formula C51H49FN6O18S and a molecular weight of 1085.04 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-fluoro-19-hydroxy-8-[5-(hydroxymethyl)thiophen-2-yl]-7-methyl-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-fluoro-19-hydroxy-8-[5-(hydroxymethyl)thiophen-2-yl]-7-methyl-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: 170411264
• Molecular Formula: C51H49FN6O18S
• Molecular Weight: 1085.04 g/mol
• Exact Mass: 1084.28
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-8-[5-(hydroxymethyl)thiophen-2-yl]-7-methyl-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(C)c(-c3ccc(CO)s3)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/C51H49FN6O18S/c1-3-51(72)28-15-32-41-26(18-58(32)46(67)27(28)21-73-49(51)70)25(40-31(56-41)16-29(52)22(2)39(40)34-7-5-24(19-59)77-34)17-54-50(71)74-20-23-4-6-33(75-48-44(66)42(64)43(65)45(76-48)47(68)69)30(14-23)55-36(61)10-12-53-35(60)11-13-57-37(62)8-9-38(57)63/h4-9,14-16,42-45,48,59,64-66,72H,3,10-13,17-21H2,1-2H3,(H,53,60)(H,54,71)(H,55,61)(H,68,69)/t42-,43-,44+,45-,48+,51-/m0/s1
• InChIKey: KVWSWNWQPWMNHM-ADHXOGIJSA-N
• XLogP: 1.21
• TPSA: 352.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.04
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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-fluoro-19-hydroxy-8-[5-(hydroxymethyl)thiophen-2-yl]-7-methyl-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-fluoro-19-hydroxy-8-[5-(hydroxymethyl)thiophen-2-yl]-7-methyl-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 170411264) is (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-8-[5-(hydroxymethyl)thiophen-2-yl]-7-methyl-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-fluoro-19-hydroxy-8-[5-(hydroxymethyl)thiophen-2-yl]-7-methyl-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-fluoro-19-hydroxy-8-[5-(hydroxymethyl)thiophen-2-yl]-7-methyl-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(C)c(-c3ccc(CO)s3)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-fluoro-19-hydroxy-8-[5-(hydroxymethyl)thiophen-2-yl]-7-methyl-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 KVWSWNWQPWMNHM-ADHXOGIJSA-N. The full InChI is InChI=1S/C51H49FN6O18S/c1-3-51(72)28-15-32-41-26(18-58(32)46(67)27(28)21-73-49(51)70)25(40-31(56-41)16-29(52)22(2)39(40)34-7-5-24(19-59)77-34)17-54-50(71)74-20-23-4-6-33(75-48-44(66)42(64)43(65)45(76-48)47(68)69)30(14-23)55-36(61)10-12-53-35(60)11-13-57-37(62)8-9-38(57)63/h4-9,14-16,42-45,48,59,64-66,72H,3,10-13,17-21H2,1-2H3,(H,53,60)(H,54,71)(H,55,61)(H,68,69)/t42-,43-,44+,45-,48+,51-/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-fluoro-19-hydroxy-8-[5-(hydroxymethyl)thiophen-2-yl]-7-methyl-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-fluoro-19-hydroxy-8-[5-(hydroxymethyl)thiophen-2-yl]-7-methyl-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 1085.04 g/mol, XLogP of 1.21, 17 rotatable bonds, 9 hydrogen bond donors, and 20 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-fluoro-19-hydroxy-8-[5-(hydroxymethyl)thiophen-2-yl]-7-methyl-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 170411264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).