N-[3-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-(trifluoromethoxy)benzamide

C83H90Cl2F3N13O26 — CID 24997804

About N-[3-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-(trifluoromethoxy)benzamide

N-[3-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-(trifluoromethoxy)benzamide (PubChem CID 24997804) has the molecular formula C83H90Cl2F3N13O26 and a molecular weight of 1813.60 g/mol. Its IUPAC name is N-[3-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[3-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 24997804
• Molecular Formula: C83H90Cl2F3N13O26
• Molecular Weight: 1813.60 g/mol
• Exact Mass: 1811.54
• IUPAC Name: N-[3-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-(trifluoromethoxy)benzamide
• SMILES: CC(C)C[C@H](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)NNC(N)=O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@@](C)(NCc3cccc(NC(=O)c4ccc(OC(F)(F)F)cc4)c3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O)N(C)C
• InChI: InChI=1S/C83H90Cl2F3N13O26/c1-33(2)20-49(101(5)6)74(114)97-63-65(107)38-13-18-52(46(84)23-38)122-54-25-40-26-55(69(54)126-80-70(68(110)67(109)56(32-102)124-80)125-58-30-82(4,71(111)34(3)121-58)91-31-35-8-7-9-41(21-35)92-72(112)36-10-15-43(16-11-36)127-83(86,87)88)123-53-19-14-39(24-47(53)85)66(108)64-78(118)96-62(79(119)99-100-81(90)120)45-27-42(103)28-51(105)59(45)44-22-37(12-17-50(44)104)60(75(115)98-64)95-76(116)61(40)94-73(113)48(29-57(89)106)93-77(63)117/h7-19,21-28,33-34,48-49,56,58,60-68,70-71,80,91,102-105,107-111H,20,29-32H2,1-6H3,(H2,89,106)(H,92,112)(H,93,117)(H,94,113)(H,95,116)(H,96,118)(H,97,114)(H,98,115)(H,99,119)(H3,90,100,120)/t34-,48-,49+,56+,58-,60+,61+,62+,63+,64-,65+,66+,67+,68-,70+,71+,80?,82+/m0/s1
• InChIKey: NXAITNKIPNSGPT-YIKQYDGFSA-N
• XLogP: 3.05
• TPSA: 592.96 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1813.60
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[3-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-(trifluoromethoxy)benzamide (CID 24997804) is N-[3-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[3-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[3-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-(trifluoromethoxy)benzamide is CC(C)C[C@H](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)NNC(N)=O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@@](C)(NCc3cccc(NC(=O)c4ccc(OC(F)(F)F)cc4)c3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O)N(C)C.

What is the InChIKey of N-[3-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-(trifluoromethoxy)benzamide?

The InChIKey is NXAITNKIPNSGPT-YIKQYDGFSA-N. The full InChI is InChI=1S/C83H90Cl2F3N13O26/c1-33(2)20-49(101(5)6)74(114)97-63-65(107)38-13-18-52(46(84)23-38)122-54-25-40-26-55(69(54)126-80-70(68(110)67(109)56(32-102)124-80)125-58-30-82(4,71(111)34(3)121-58)91-31-35-8-7-9-41(21-35)92-72(112)36-10-15-43(16-11-36)127-83(86,87)88)123-53-19-14-39(24-47(53)85)66(108)64-78(118)96-62(79(119)99-100-81(90)120)45-27-42(103)28-51(105)59(45)44-22-37(12-17-50(44)104)60(75(115)98-64)95-76(116)61(40)94-73(113)48(29-57(89)106)93-77(63)117/h7-19,21-28,33-34,48-49,56,58,60-68,70-71,80,91,102-105,107-111H,20,29-32H2,1-6H3,(H2,89,106)(H,92,112)(H,93,117)(H,94,113)(H,95,116)(H,96,118)(H,97,114)(H,98,115)(H,99,119)(H3,90,100,120)/t34-,48-,49+,56+,58-,60+,61+,62+,63+,64-,65+,66+,67+,68-,70+,71+,80?,82+/m0/s1.

What are the key properties of N-[3-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-(trifluoromethoxy)benzamide?

N-[3-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 1813.60 g/mol, XLogP of 3.05, 19 rotatable bonds, 21 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-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),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 24997804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).