(2R)-N-[(3S,6R)-7-[[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-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-8-yl]methylamino]-2-oxoethoxy]methylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide

C59H80FN7O18 — CID 157131476

About (2R)-N-[(3S,6R)-7-[[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-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-8-yl]methylamino]-2-oxoethoxy]methylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide

(2R)-N-[(3S,6R)-7-[[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-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-8-yl]methylamino]-2-oxoethoxy]methylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (PubChem CID 157131476) has the molecular formula C59H80FN7O18 and a molecular weight of 1194.32 g/mol. Its IUPAC name is (2R)-N-[(3S,6R)-7-[[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-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-8-yl]methylamino]-2-oxoethoxy]methylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.

Molecular Properties

• Compound Name: (2R)-N-[(3S,6R)-7-[[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-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-8-yl]methylamino]-2-oxoethoxy]methylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
• PubChem CID: 157131476
• Molecular Formula: C59H80FN7O18
• Molecular Weight: 1194.32 g/mol
• Exact Mass: 1193.55
• IUPAC Name: (2R)-N-[(3S,6R)-7-[[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-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-8-yl]methylamino]-2-oxoethoxy]methylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
• SMILES: CCc1c2c(nc3cc(F)c(C)c(CNC(=O)COCNC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CCCCCN4C(=O)CC(C)C4=O)C(C)C)c13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C59H80FN7O18/c1-8-35-37-24-67-42(20-39-38(57(67)81)26-85-58(82)59(39,83)9-2)51(37)64-41-21-40(60)32(7)36(49(35)41)22-61-47(74)27-84-28-63-54(78)30(5)17-43(70)50(29(3)4)65-55(79)33(14-15-46(73)62-23-44(71)52(76)53(77)45(72)25-68)19-34(69)13-11-10-12-16-66-48(75)18-31(6)56(66)80/h20-21,29-31,33,44-45,50,52-53,68,71-72,76-77,83H,8-19,22-28H2,1-7H3,(H,61,74)(H,62,73)(H,63,78)(H,65,79)/t30-,31?,33-,44+,45-,50+,52-,53-,59+/m1/s1
• InChIKey: NTNODDGKVPMVMG-IUUOWHRPSA-N
• XLogP: 0.40
• TPSA: 379.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.32
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2R)-N-[(3S,6R)-7-[[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-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-8-yl]methylamino]-2-oxoethoxy]methylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The IUPAC name of (2R)-N-[(3S,6R)-7-[[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-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-8-yl]methylamino]-2-oxoethoxy]methylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (CID 157131476) is (2R)-N-[(3S,6R)-7-[[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-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-8-yl]methylamino]-2-oxoethoxy]methylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.

What is the SMILES notation for (2R)-N-[(3S,6R)-7-[[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-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-8-yl]methylamino]-2-oxoethoxy]methylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The canonical SMILES for (2R)-N-[(3S,6R)-7-[[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-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-8-yl]methylamino]-2-oxoethoxy]methylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is CCc1c2c(nc3cc(F)c(C)c(CNC(=O)COCNC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CCCCCN4C(=O)CC(C)C4=O)C(C)C)c13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of (2R)-N-[(3S,6R)-7-[[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-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-8-yl]methylamino]-2-oxoethoxy]methylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The InChIKey is NTNODDGKVPMVMG-IUUOWHRPSA-N. The full InChI is InChI=1S/C59H80FN7O18/c1-8-35-37-24-67-42(20-39-38(57(67)81)26-85-58(82)59(39,83)9-2)51(37)64-41-21-40(60)32(7)36(49(35)41)22-61-47(74)27-84-28-63-54(78)30(5)17-43(70)50(29(3)4)65-55(79)33(14-15-46(73)62-23-44(71)52(76)53(77)45(72)25-68)19-34(69)13-11-10-12-16-66-48(75)18-31(6)56(66)80/h20-21,29-31,33,44-45,50,52-53,68,71-72,76-77,83H,8-19,22-28H2,1-7H3,(H,61,74)(H,62,73)(H,63,78)(H,65,79)/t30-,31?,33-,44+,45-,50+,52-,53-,59+/m1/s1.

What are the key properties of (2R)-N-[(3S,6R)-7-[[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-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-8-yl]methylamino]-2-oxoethoxy]methylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

(2R)-N-[(3S,6R)-7-[[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-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-8-yl]methylamino]-2-oxoethoxy]methylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide has a molecular weight of 1194.32 g/mol, XLogP of 0.40, 32 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3S,6R)-7-[[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-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-8-yl]methylamino]-2-oxoethoxy]methylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is sourced from PubChem (CID 157131476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).