4-[[2-[[3-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiosulfanylbutanoic acid

C52H66FN9O20S — CID 172504456

About 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiosulfanylbutanoic acid

4-[[2-[[3-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiosulfanylbutanoic acid (PubChem CID 172504456) has the molecular formula C52H66FN9O20S and a molecular weight of 1190.22 g/mol. Its IUPAC name is 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiosulfanylbutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiosulfanylbutanoic acid
• PubChem CID: 172504456
• Molecular Formula: C52H66FN9O20S
• Molecular Weight: 1190.22 g/mol
• Exact Mass: 1189.42
• IUPAC Name: 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiosulfanylbutanoic acid
• SMILES: [3H]SC(CC(=O)O)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)NCOCC(=O)N[C@H]1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC)C(C)C
• InChI: InChI=1S/C52H66FN9O20S/c1-5-52(78)26-10-31-42-24(15-62(31)49(76)25(26)17-81-51(52)77)40-28(7-6-23-22(4)27(53)11-29(59-42)39(23)40)58-37(67)19-79-20-57-36(66)14-55-46(73)30(18-80-50-45(72)44(71)43(70)32(16-63)82-50)60-48(75)41(21(2)3)61-34(64)8-9-54-35(65)13-56-47(74)33(83)12-38(68)69/h10-11,21,28,30,32-33,41,43-45,50,63,70-72,78,83H,5-9,12-20H2,1-4H3,(H,54,65)(H,55,73)(H,56,74)(H,57,66)(H,58,67)(H,60,75)(H,61,64)(H,68,69)/t28-,30-,32+,33?,41-,43+,44-,45+,50+,52-/m0/s1/i/hT
• InChIKey: UGCIKHRZWOHILW-WKQYGHLHSA-N
• XLogP: -4.33
• TPSA: 431.03 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.22
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiosulfanylbutanoic acid?

The IUPAC name of 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiosulfanylbutanoic acid (CID 172504456) is 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiosulfanylbutanoic acid.

What is the SMILES notation for 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiosulfanylbutanoic acid?

The canonical SMILES for 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiosulfanylbutanoic acid is [3H]SC(CC(=O)O)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)NCOCC(=O)N[C@H]1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC)C(C)C.

What is the InChIKey of 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiosulfanylbutanoic acid?

The InChIKey is UGCIKHRZWOHILW-WKQYGHLHSA-N. The full InChI is InChI=1S/C52H66FN9O20S/c1-5-52(78)26-10-31-42-24(15-62(31)49(76)25(26)17-81-51(52)77)40-28(7-6-23-22(4)27(53)11-29(59-42)39(23)40)58-37(67)19-79-20-57-36(66)14-55-46(73)30(18-80-50-45(72)44(71)43(70)32(16-63)82-50)60-48(75)41(21(2)3)61-34(64)8-9-54-35(65)13-56-47(74)33(83)12-38(68)69/h10-11,21,28,30,32-33,41,43-45,50,63,70-72,78,83H,5-9,12-20H2,1-4H3,(H,54,65)(H,55,73)(H,56,74)(H,57,66)(H,58,67)(H,60,75)(H,61,64)(H,68,69)/t28-,30-,32+,33?,41-,43+,44-,45+,50+,52-/m0/s1/i/hT.

What are the key properties of 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiosulfanylbutanoic acid?

4-[[2-[[3-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiosulfanylbutanoic acid has a molecular weight of 1190.22 g/mol, XLogP of -4.33, 26 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiosulfanylbutanoic acid is sourced from PubChem (CID 172504456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).