N-[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-40-[(2-hydroxyethylamino)carbamoyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,46,49-tetradecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide

C83H92Cl2F4N12O25 — CID 89200620

About N-[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-40-[(2-hydroxyethylamino)carbamoyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,46,49-tetradecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide

N-[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-40-[(2-hydroxyethylamino)carbamoyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,46,49-tetradecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 89200620) has the molecular formula C83H92Cl2F4N12O25 and a molecular weight of 1804.61 g/mol. Its IUPAC name is N-[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-40-[(2-hydroxyethylamino)carbamoyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,46,49-tetradecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-40-[(2-hydroxyethylamino)carbamoyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,46,49-tetradecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide
• PubChem CID: 89200620
• Molecular Formula: C83H92Cl2F4N12O25
• Molecular Weight: 1804.61 g/mol
• Exact Mass: 1802.56
• IUPAC Name: N-[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-40-[(2-hydroxyethylamino)carbamoyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,46,49-tetradecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide
• SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)NNCCO)C4=C(C(O)=CC(O)C4)c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(NC(=O)c4ccc(C(F)(F)F)c(F)c4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C83H92Cl2F4N12O25/c1-33(2)20-49(91-5)74(114)99-64-66(108)37-10-16-53(46(84)22-37)122-55-25-40-26-56(70(55)126-81-71(69(111)68(110)57(32-103)124-81)125-59-30-82(4,72(112)34(3)121-59)92-31-35-6-12-41(13-7-35)94-73(113)39-8-14-45(48(86)24-39)83(87,88)89)123-54-17-11-38(23-47(54)85)67(109)65-79(119)98-63(80(120)101-93-18-19-102)44-27-42(104)28-52(106)60(44)43-21-36(9-15-51(43)105)61(76(116)100-65)97-77(117)62(40)96-75(115)50(29-58(90)107)95-78(64)118/h6-17,21-26,28,33-34,42,49-50,57,59,61-69,71-72,81,91-93,102-106,108-112H,18-20,27,29-32H2,1-5H3,(H2,90,107)(H,94,113)(H,95,118)(H,96,115)(H,97,117)(H,98,119)(H,99,114)(H,100,116)(H,101,120)/t34-,42?,49+,50-,57+,59-,61+,62+,63+,64+,65-,66+,67?,68+,69-,71+,72+,81-,82-/m0/s1
• InChIKey: PLPUQBZLDUEPBY-ZIKOEFFVSA-N
• XLogP: 2.09
• TPSA: 569.66 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1804.61
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-40-[(2-hydroxyethylamino)carbamoyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,46,49-tetradecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-40-[(2-hydroxyethylamino)carbamoyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,46,49-tetradecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide (CID 89200620) is N-[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-40-[(2-hydroxyethylamino)carbamoyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,46,49-tetradecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-40-[(2-hydroxyethylamino)carbamoyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,46,49-tetradecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-40-[(2-hydroxyethylamino)carbamoyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,46,49-tetradecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide is CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)NNCCO)C4=C(C(O)=CC(O)C4)c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(NC(=O)c4ccc(C(F)(F)F)c(F)c4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of N-[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-40-[(2-hydroxyethylamino)carbamoyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,46,49-tetradecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide?

The InChIKey is PLPUQBZLDUEPBY-ZIKOEFFVSA-N. The full InChI is InChI=1S/C83H92Cl2F4N12O25/c1-33(2)20-49(91-5)74(114)99-64-66(108)37-10-16-53(46(84)22-37)122-55-25-40-26-56(70(55)126-81-71(69(111)68(110)57(32-103)124-81)125-59-30-82(4,72(112)34(3)121-59)92-31-35-6-12-41(13-7-35)94-73(113)39-8-14-45(48(86)24-39)83(87,88)89)123-54-17-11-38(23-47(54)85)67(109)65-79(119)98-63(80(120)101-93-18-19-102)44-27-42(104)28-52(106)60(44)43-21-36(9-15-51(43)105)61(76(116)100-65)97-77(117)62(40)96-75(115)50(29-58(90)107)95-78(64)118/h6-17,21-26,28,33-34,42,49-50,57,59,61-69,71-72,81,91-93,102-106,108-112H,18-20,27,29-32H2,1-5H3,(H2,90,107)(H,94,113)(H,95,118)(H,96,115)(H,97,117)(H,98,119)(H,99,114)(H,100,116)(H,101,120)/t34-,42?,49+,50-,57+,59-,61+,62+,63+,64+,65-,66+,67?,68+,69-,71+,72+,81-,82-/m0/s1.

What are the key properties of N-[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-40-[(2-hydroxyethylamino)carbamoyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,46,49-tetradecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide?

N-[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-40-[(2-hydroxyethylamino)carbamoyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,46,49-tetradecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 1804.61 g/mol, XLogP of 2.09, 21 rotatable bonds, 22 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-40-[(2-hydroxyethylamino)carbamoyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,46,49-tetradecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 89200620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).