N-[3-[[[(4R)-6-[2-[[(40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[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),35,37,46,49-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

C83H89Cl2F3N12O26 — CID 176537177

About N-[3-[[[(4R)-6-[2-[[(40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[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),35,37,46,49-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-[[[(4R)-6-[2-[[(40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[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),35,37,46,49-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 176537177) has the molecular formula C83H89Cl2F3N12O26 and a molecular weight of 1798.58 g/mol. Its IUPAC name is N-[3-[[[(4R)-6-[2-[[(40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[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),35,37,46,49-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-[[[(4R)-6-[2-[[(40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[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),35,37,46,49-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: 176537177
• Molecular Formula: C83H89Cl2F3N12O26
• Molecular Weight: 1798.58 g/mol
• Exact Mass: 1796.53
• IUPAC Name: N-[3-[[[(4R)-6-[2-[[(40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[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),35,37,46,49-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: CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)NNC(C)=O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2C[C@@](C)(NCc3cccc(NC(=O)c4ccc(OC(F)(F)F)cc4)c3)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O
• InChI: InChI=1S/C83H89Cl2F3N12O26/c1-33(2)20-49(90-6)74(113)97-64-66(107)39-13-18-53(47(84)23-39)121-55-25-41-26-56(70(55)125-81-71(69(110)68(109)57(32-101)123-81)124-59-30-82(5,72(111)34(3)120-59)91-31-36-8-7-9-42(21-36)92-73(112)37-10-15-44(16-11-37)126-83(86,87)88)122-54-19-14-40(24-48(54)85)67(108)65-79(118)96-63(80(119)100-99-35(4)102)46-27-43(103)28-52(105)60(46)45-22-38(12-17-51(45)104)61(76(115)98-65)95-77(116)62(41)94-75(114)50(29-58(89)106)93-78(64)117/h7-19,21-28,33-34,49-50,57,59,61-69,71-72,81,90-91,101,103-105,107-111H,20,29-32H2,1-6H3,(H2,89,106)(H,92,112)(H,93,117)(H,94,114)(H,95,116)(H,96,118)(H,97,113)(H,98,115)(H,99,102)(H,100,119)/t34?,49?,50?,57?,59?,61?,62?,63-,64?,65?,66?,67?,68?,69?,71?,72?,81?,82-/m1/s1
• InChIKey: JHIPMPLDBDXXPA-SWJSTOBISA-N
• XLogP: 3.17
• TPSA: 575.73 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1798.58
LogP ≤ 5	3.17
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-[[[(4R)-6-[2-[[(40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[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),35,37,46,49-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-[[[(4R)-6-[2-[[(40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[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),35,37,46,49-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 176537177) is N-[3-[[[(4R)-6-[2-[[(40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[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),35,37,46,49-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-[[[(4R)-6-[2-[[(40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[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),35,37,46,49-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-[[[(4R)-6-[2-[[(40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[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),35,37,46,49-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 CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)NNC(C)=O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2C[C@@](C)(NCc3cccc(NC(=O)c4ccc(OC(F)(F)F)cc4)c3)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O.

What is the InChIKey of N-[3-[[[(4R)-6-[2-[[(40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[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),35,37,46,49-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 JHIPMPLDBDXXPA-SWJSTOBISA-N. The full InChI is InChI=1S/C83H89Cl2F3N12O26/c1-33(2)20-49(90-6)74(113)97-64-66(107)39-13-18-53(47(84)23-39)121-55-25-41-26-56(70(55)125-81-71(69(110)68(109)57(32-101)123-81)124-59-30-82(5,72(111)34(3)120-59)91-31-36-8-7-9-42(21-36)92-73(112)37-10-15-44(16-11-37)126-83(86,87)88)122-54-19-14-40(24-48(54)85)67(108)65-79(118)96-63(80(119)100-99-35(4)102)46-27-43(103)28-52(105)60(46)45-22-38(12-17-51(45)104)61(76(115)98-65)95-77(116)62(41)94-75(114)50(29-58(89)106)93-78(64)117/h7-19,21-28,33-34,49-50,57,59,61-69,71-72,81,90-91,101,103-105,107-111H,20,29-32H2,1-6H3,(H2,89,106)(H,92,112)(H,93,117)(H,94,114)(H,95,116)(H,96,118)(H,97,113)(H,98,115)(H,99,102)(H,100,119)/t34?,49?,50?,57?,59?,61?,62?,63-,64?,65?,66?,67?,68?,69?,71?,72?,81?,82-/m1/s1.

What are the key properties of N-[3-[[[(4R)-6-[2-[[(40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[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),35,37,46,49-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-[[[(4R)-6-[2-[[(40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[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),35,37,46,49-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 1798.58 g/mol, XLogP of 3.17, 19 rotatable bonds, 21 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[(4R)-6-[2-[[(40R)-40-(acetamidocarbamoyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[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),35,37,46,49-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 176537177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).