N-[(40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(ethylaminocarbamoyl)-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-19-yl]-4-methyl-2-(methylamino)pentanamide

C82H92Cl3FN14O25 — CID 176537079

About N-[(40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(ethylaminocarbamoyl)-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-19-yl]-4-methyl-2-(methylamino)pentanamide

N-[(40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(ethylaminocarbamoyl)-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-19-yl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 176537079) has the molecular formula C82H92Cl3FN14O25 and a molecular weight of 1799.07 g/mol. Its IUPAC name is N-[(40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(ethylaminocarbamoyl)-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-19-yl]-4-methyl-2-(methylamino)pentanamide.

Molecular Properties

• Compound Name: N-[(40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(ethylaminocarbamoyl)-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-19-yl]-4-methyl-2-(methylamino)pentanamide
• PubChem CID: 176537079
• Molecular Formula: C82H92Cl3FN14O25
• Molecular Weight: 1799.07 g/mol
• Exact Mass: 1796.54
• IUPAC Name: N-[(40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(ethylaminocarbamoyl)-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-19-yl]-4-methyl-2-(methylamino)pentanamide
• SMILES: CCNNC(=O)[C@@H]1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c4ccc(c(Cl)c4)Oc4cc3cc(c4OC3OC(CO)C(O)C(O)C3OC3C[C@@](C)(NCCn4ccc(NC(=O)Cc5ccc(Cl)c(F)c5)nc4=O)C(O)C(C)O3)Oc3ccc(cc3Cl)C2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21
• InChI: InChI=1S/C82H92Cl3FN14O25/c1-7-90-99-79(118)63-42-28-40(102)29-50(104)60(42)41-23-36(9-13-49(41)103)61-75(114)98-65(78(117)96-63)67(108)38-11-15-52(45(85)25-38)122-54-27-39-26-53(121-51-14-10-37(24-44(51)84)66(107)64(97-73(112)47(88-6)20-33(2)3)77(116)91-48(30-56(87)105)74(113)94-62(39)76(115)95-61)70(54)125-80-71(69(110)68(109)55(32-101)123-80)124-59-31-82(5,72(111)34(4)120-59)89-17-19-100-18-16-57(93-81(100)119)92-58(106)22-35-8-12-43(83)46(86)21-35/h8-16,18,21,23-29,33-34,47-48,55,59,61-69,71-72,80,88-90,101-104,107-111H,7,17,19-20,22,30-32H2,1-6H3,(H2,87,105)(H,91,116)(H,94,113)(H,95,115)(H,96,117)(H,97,112)(H,98,114)(H,99,118)(H,92,93,106,119)/t34?,47?,48?,55?,59?,61?,62?,63-,64?,65?,66?,67?,68?,69?,71?,72?,80?,82-/m1/s1
• InChIKey: HIBYSNOKAHZXEU-UUXOPEBKSA-N
• XLogP: 1.52
• TPSA: 584.32 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.07
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(ethylaminocarbamoyl)-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-19-yl]-4-methyl-2-(methylamino)pentanamide?

The IUPAC name of N-[(40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(ethylaminocarbamoyl)-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-19-yl]-4-methyl-2-(methylamino)pentanamide (CID 176537079) is N-[(40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(ethylaminocarbamoyl)-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-19-yl]-4-methyl-2-(methylamino)pentanamide.

What is the SMILES notation for N-[(40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(ethylaminocarbamoyl)-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-19-yl]-4-methyl-2-(methylamino)pentanamide?

The canonical SMILES for N-[(40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(ethylaminocarbamoyl)-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-19-yl]-4-methyl-2-(methylamino)pentanamide is CCNNC(=O)[C@@H]1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c4ccc(c(Cl)c4)Oc4cc3cc(c4OC3OC(CO)C(O)C(O)C3OC3C[C@@](C)(NCCn4ccc(NC(=O)Cc5ccc(Cl)c(F)c5)nc4=O)C(O)C(C)O3)Oc3ccc(cc3Cl)C2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21.

What is the InChIKey of N-[(40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(ethylaminocarbamoyl)-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-19-yl]-4-methyl-2-(methylamino)pentanamide?

The InChIKey is HIBYSNOKAHZXEU-UUXOPEBKSA-N. The full InChI is InChI=1S/C82H92Cl3FN14O25/c1-7-90-99-79(118)63-42-28-40(102)29-50(104)60(42)41-23-36(9-13-49(41)103)61-75(114)98-65(78(117)96-63)67(108)38-11-15-52(45(85)25-38)122-54-27-39-26-53(121-51-14-10-37(24-44(51)84)66(107)64(97-73(112)47(88-6)20-33(2)3)77(116)91-48(30-56(87)105)74(113)94-62(39)76(115)95-61)70(54)125-80-71(69(110)68(109)55(32-101)123-80)124-59-31-82(5,72(111)34(4)120-59)89-17-19-100-18-16-57(93-81(100)119)92-58(106)22-35-8-12-43(83)46(86)21-35/h8-16,18,21,23-29,33-34,47-48,55,59,61-69,71-72,80,88-90,101-104,107-111H,7,17,19-20,22,30-32H2,1-6H3,(H2,87,105)(H,91,116)(H,94,113)(H,95,115)(H,96,117)(H,97,112)(H,98,114)(H,99,118)(H,92,93,106,119)/t34?,47?,48?,55?,59?,61?,62?,63-,64?,65?,66?,67?,68?,69?,71?,72?,80?,82-/m1/s1.

What are the key properties of N-[(40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(ethylaminocarbamoyl)-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-19-yl]-4-methyl-2-(methylamino)pentanamide?

N-[(40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(ethylaminocarbamoyl)-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-19-yl]-4-methyl-2-(methylamino)pentanamide has a molecular weight of 1799.07 g/mol, XLogP of 1.52, 22 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[(4R)-4-[2-[4-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-40-(ethylaminocarbamoyl)-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-19-yl]-4-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 176537079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).