N-[4-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-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-fluoro-3-(trifluoromethyl)benzamide

C83H87Cl2F4N13O26 — CID 24999661

About N-[4-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-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-fluoro-3-(trifluoromethyl)benzamide

N-[4-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-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-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 24999661) has the molecular formula C83H87Cl2F4N13O26 and a molecular weight of 1829.57 g/mol. Its IUPAC name is N-[4-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-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-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-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-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 24999661
• Molecular Formula: C83H87Cl2F4N13O26
• Molecular Weight: 1829.57 g/mol
• Exact Mass: 1827.52
• IUPAC Name: N-[4-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-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-fluoro-3-(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)NNC(=O)C(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)(NCc3ccc(NC(=O)c4ccc(F)c(C(F)(F)F)c4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C83H87Cl2F4N13O26/c1-31(2)18-47(92-5)73(115)99-62-64(108)35-10-16-51(44(84)21-35)124-53-23-38-24-54(68(53)128-81-69(67(111)66(110)55(30-103)126-81)127-57-28-82(4,70(112)32(3)123-57)93-29-33-6-12-39(13-7-33)94-72(114)37-8-14-46(86)43(20-37)83(87,88)89)125-52-17-11-36(22-45(52)85)65(109)63-78(120)98-61(79(121)101-102-80(122)71(91)113)42-25-40(104)26-50(106)58(42)41-19-34(9-15-49(41)105)59(75(117)100-63)97-76(118)60(38)96-74(116)48(27-56(90)107)95-77(62)119/h6-17,19-26,31-32,47-48,55,57,59-67,69-70,81,92-93,103-106,108-112H,18,27-30H2,1-5H3,(H2,90,107)(H2,91,113)(H,94,114)(H,95,119)(H,96,116)(H,97,118)(H,98,120)(H,99,115)(H,100,117)(H,101,121)(H,102,122)/t32-,47+,48-,55+,57-,59+,60+,61+,62+,63-,64+,65+,66+,67-,69+,70+,81?,82+/m0/s1
• InChIKey: APNGGWVOEPWKBZ-VNTJMULASA-N
• XLogP: 1.90
• TPSA: 609.59 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1829.57
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-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-fluoro-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-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-fluoro-3-(trifluoromethyl)benzamide (CID 24999661) is N-[4-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-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-fluoro-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-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-fluoro-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-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-fluoro-3-(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)NNC(=O)C(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)(NCc3ccc(NC(=O)c4ccc(F)c(C(F)(F)F)c4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of N-[4-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-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-fluoro-3-(trifluoromethyl)benzamide?

The InChIKey is APNGGWVOEPWKBZ-VNTJMULASA-N. The full InChI is InChI=1S/C83H87Cl2F4N13O26/c1-31(2)18-47(92-5)73(115)99-62-64(108)35-10-16-51(44(84)21-35)124-53-23-38-24-54(68(53)128-81-69(67(111)66(110)55(30-103)126-81)127-57-28-82(4,70(112)32(3)123-57)93-29-33-6-12-39(13-7-33)94-72(114)37-8-14-46(86)43(20-37)83(87,88)89)125-52-17-11-36(22-45(52)85)65(109)63-78(120)98-61(79(121)101-102-80(122)71(91)113)42-25-40(104)26-50(106)58(42)41-19-34(9-15-49(41)105)59(75(117)100-63)97-76(118)60(38)96-74(116)48(27-56(90)107)95-77(62)119/h6-17,19-26,31-32,47-48,55,57,59-67,69-70,81,92-93,103-106,108-112H,18,27-30H2,1-5H3,(H2,90,107)(H2,91,113)(H,94,114)(H,95,119)(H,96,116)(H,97,118)(H,98,120)(H,99,115)(H,100,117)(H,101,121)(H,102,122)/t32-,47+,48-,55+,57-,59+,60+,61+,62+,63-,64+,65+,66+,67-,69+,70+,81?,82+/m0/s1.

What are the key properties of N-[4-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-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-fluoro-3-(trifluoromethyl)benzamide?

N-[4-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-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-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 1829.57 g/mol, XLogP of 1.90, 18 rotatable bonds, 22 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[(2S,3S,4R,6S)-6-[(3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-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-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24999661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).