N-[1-[2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-pentahydroxy-2-[(2R,4S,5R,6S)-5-hydroxy-4-(1H-imidazol-5-ylmethylamino)-4,6-dimethyloxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]ethyl]-2-oxopyrimidin-4-yl]-4-(trifluoromethoxy)benzamide

C89H100Cl2F3N15O30 — CID 123607352

About N-[1-[2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-pentahydroxy-2-[(2R,4S,5R,6S)-5-hydroxy-4-(1H-imidazol-5-ylmethylamino)-4,6-dimethyloxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]ethyl]-2-oxopyrimidin-4-yl]-4-(trifluoromethoxy)benzamide

N-[1-[2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-pentahydroxy-2-[(2R,4S,5R,6S)-5-hydroxy-4-(1H-imidazol-5-ylmethylamino)-4,6-dimethyloxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]ethyl]-2-oxopyrimidin-4-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 123607352) has the molecular formula C89H100Cl2F3N15O30 and a molecular weight of 1987.75 g/mol. Its IUPAC name is N-[1-[2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-pentahydroxy-2-[(2R,4S,5R,6S)-5-hydroxy-4-(1H-imidazol-5-ylmethylamino)-4,6-dimethyloxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]ethyl]-2-oxopyrimidin-4-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[1-[2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-pentahydroxy-2-[(2R,4S,5R,6S)-5-hydroxy-4-(1H-imidazol-5-ylmethylamino)-4,6-dimethyloxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]ethyl]-2-oxopyrimidin-4-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 123607352
• Molecular Formula: C89H100Cl2F3N15O30
• Molecular Weight: 1987.75 g/mol
• Exact Mass: 1985.61
• IUPAC Name: N-[1-[2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-pentahydroxy-2-[(2R,4S,5R,6S)-5-hydroxy-4-(1H-imidazol-5-ylmethylamino)-4,6-dimethyloxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]ethyl]-2-oxopyrimidin-4-yl]-4-(trifluoromethoxy)benzamide
• SMILES: CN[C@H](CC(C)C)C(=O)NC1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)NC(O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(NCc4cnc[nH]4)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CNCCn4ccc(NC(=O)c5ccc(OC(F)(F)F)cc5)nc4=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C89H100Cl2F3N15O30/c1-35(2)20-49(96-5)79(124)106-65-67(115)39-9-14-53(47(90)22-39)132-55-24-41-25-56(74(55)137-86-72(120)70(118)75(58(33-110)135-86)138-85-71(119)69(117)68(116)57(134-85)32-97-17-19-109-18-16-60(103-87(109)130)102-77(122)37-6-11-44(12-7-37)139-89(92,93)94)133-54-15-10-40(23-48(54)91)73(136-61-29-88(4,76(121)36(3)131-61)100-31-42-30-98-34-99-42)66-84(129)108-78(123)46-26-43(111)27-52(113)62(46)45-21-38(8-13-51(45)112)63(81(126)107-66)105-82(127)64(41)104-80(125)50(28-59(95)114)101-83(65)128/h6-16,18,21-27,30,34-36,49-50,57-58,61,63-73,75-76,78,85-86,96-97,100,110-113,115-121,123H,17,19-20,28-29,31-33H2,1-5H3,(H2,95,114)(H,98,99)(H,101,128)(H,104,125)(H,105,127)(H,106,124)(H,107,126)(H,108,129)(H,102,103,122,130)/t36-,49+,50-,57+,58+,61-,63+,64+,65?,66-,67+,68-,69-,70+,71+,72+,73+,75+,76-,78?,85-,86-,88-/m0/s1
• InChIKey: JVKZENCBXDQCTB-VQEBASOPSA-N
• XLogP: 0.35
• TPSA: 672.28 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 36
• Rotatable Bonds: 25
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1987.75
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-pentahydroxy-2-[(2R,4S,5R,6S)-5-hydroxy-4-(1H-imidazol-5-ylmethylamino)-4,6-dimethyloxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]ethyl]-2-oxopyrimidin-4-yl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[1-[2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-pentahydroxy-2-[(2R,4S,5R,6S)-5-hydroxy-4-(1H-imidazol-5-ylmethylamino)-4,6-dimethyloxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]ethyl]-2-oxopyrimidin-4-yl]-4-(trifluoromethoxy)benzamide (CID 123607352) is N-[1-[2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-pentahydroxy-2-[(2R,4S,5R,6S)-5-hydroxy-4-(1H-imidazol-5-ylmethylamino)-4,6-dimethyloxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]ethyl]-2-oxopyrimidin-4-yl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[1-[2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-pentahydroxy-2-[(2R,4S,5R,6S)-5-hydroxy-4-(1H-imidazol-5-ylmethylamino)-4,6-dimethyloxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]ethyl]-2-oxopyrimidin-4-yl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[1-[2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-pentahydroxy-2-[(2R,4S,5R,6S)-5-hydroxy-4-(1H-imidazol-5-ylmethylamino)-4,6-dimethyloxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]ethyl]-2-oxopyrimidin-4-yl]-4-(trifluoromethoxy)benzamide is CN[C@H](CC(C)C)C(=O)NC1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)NC(O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(NCc4cnc[nH]4)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CNCCn4ccc(NC(=O)c5ccc(OC(F)(F)F)cc5)nc4=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of N-[1-[2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-pentahydroxy-2-[(2R,4S,5R,6S)-5-hydroxy-4-(1H-imidazol-5-ylmethylamino)-4,6-dimethyloxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]ethyl]-2-oxopyrimidin-4-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is JVKZENCBXDQCTB-VQEBASOPSA-N. The full InChI is InChI=1S/C89H100Cl2F3N15O30/c1-35(2)20-49(96-5)79(124)106-65-67(115)39-9-14-53(47(90)22-39)132-55-24-41-25-56(74(55)137-86-72(120)70(118)75(58(33-110)135-86)138-85-71(119)69(117)68(116)57(134-85)32-97-17-19-109-18-16-60(103-87(109)130)102-77(122)37-6-11-44(12-7-37)139-89(92,93)94)133-54-15-10-40(23-48(54)91)73(136-61-29-88(4,76(121)36(3)131-61)100-31-42-30-98-34-99-42)66-84(129)108-78(123)46-26-43(111)27-52(113)62(46)45-21-38(8-13-51(45)112)63(81(126)107-66)105-82(127)64(41)104-80(125)50(28-59(95)114)101-83(65)128/h6-16,18,21-27,30,34-36,49-50,57-58,61,63-73,75-76,78,85-86,96-97,100,110-113,115-121,123H,17,19-20,28-29,31-33H2,1-5H3,(H2,95,114)(H,98,99)(H,101,128)(H,104,125)(H,105,127)(H,106,124)(H,107,126)(H,108,129)(H,102,103,122,130)/t36-,49+,50-,57+,58+,61-,63+,64+,65?,66-,67+,68-,69-,70+,71+,72+,73+,75+,76-,78?,85-,86-,88-/m0/s1.

What are the key properties of N-[1-[2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-pentahydroxy-2-[(2R,4S,5R,6S)-5-hydroxy-4-(1H-imidazol-5-ylmethylamino)-4,6-dimethyloxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]ethyl]-2-oxopyrimidin-4-yl]-4-(trifluoromethoxy)benzamide?

N-[1-[2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-pentahydroxy-2-[(2R,4S,5R,6S)-5-hydroxy-4-(1H-imidazol-5-ylmethylamino)-4,6-dimethyloxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]ethyl]-2-oxopyrimidin-4-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 1987.75 g/mol, XLogP of 0.35, 25 rotatable bonds, 24 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-pentahydroxy-2-[(2R,4S,5R,6S)-5-hydroxy-4-(1H-imidazol-5-ylmethylamino)-4,6-dimethyloxan-2-yl]oxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]ethyl]-2-oxopyrimidin-4-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 123607352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).