(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4R,5S,6S)-4-[2-[4-[[2-(3,4-dichlorophenyl)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-(dimethylaminocarbamoyl)-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

C82H92Cl4N14O25 — CID 24997179

About (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4R,5S,6S)-4-[2-[4-[[2-(3,4-dichlorophenyl)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-(dimethylaminocarbamoyl)-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

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4R,5S,6S)-4-[2-[4-[[2-(3,4-dichlorophenyl)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-(dimethylaminocarbamoyl)-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 24997179) has the molecular formula C82H92Cl4N14O25 and a molecular weight of 1815.52 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4R,5S,6S)-4-[2-[4-[[2-(3,4-dichlorophenyl)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-(dimethylaminocarbamoyl)-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: (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4R,5S,6S)-4-[2-[4-[[2-(3,4-dichlorophenyl)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-(dimethylaminocarbamoyl)-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: 24997179
• Molecular Formula: C82H92Cl4N14O25
• Molecular Weight: 1815.52 g/mol
• Exact Mass: 1812.51
• IUPAC Name: (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4R,5S,6S)-4-[2-[4-[[2-(3,4-dichlorophenyl)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-(dimethylaminocarbamoyl)-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: 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)NN(C)C)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)(NCCn3ccc(NC(=O)Cc4ccc(Cl)c(Cl)c4)nc3=O)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C82H92Cl4N14O25/c1-33(2)20-47(88-5)73(112)96-64-66(107)37-10-14-51(45(85)24-37)121-53-26-39-27-54(70(53)125-80-71(69(110)68(109)55(32-101)123-80)124-59-31-82(4,72(111)34(3)120-59)89-17-19-100-18-16-57(92-81(100)119)91-58(106)22-35-8-12-43(83)44(84)21-35)122-52-15-11-38(25-46(52)86)67(108)65-78(117)95-63(79(118)98-99(6)7)42-28-40(102)29-50(104)60(42)41-23-36(9-13-49(41)103)61(75(114)97-65)94-76(115)62(39)93-74(113)48(30-56(87)105)90-77(64)116/h8-16,18,21,23-29,33-34,47-48,55,59,61-69,71-72,80,88-89,101-104,107-111H,17,19-20,22,30-32H2,1-7H3,(H2,87,105)(H,90,116)(H,93,113)(H,94,115)(H,95,117)(H,96,112)(H,97,114)(H,98,118)(H,91,92,106,119)/t34-,47+,48-,55+,59-,61+,62+,63+,64+,65-,66+,67+,68+,69-,71+,72+,80?,82+/m0/s1
• InChIKey: MLTZKNRDRPYWJI-RWRMJZDKSA-N
• XLogP: 1.99
• TPSA: 575.53 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1815.52
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	20
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 (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4R,5S,6S)-4-[2-[4-[[2-(3,4-dichlorophenyl)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-(dimethylaminocarbamoyl)-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 (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4R,5S,6S)-4-[2-[4-[[2-(3,4-dichlorophenyl)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-(dimethylaminocarbamoyl)-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 24997179) is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4R,5S,6S)-4-[2-[4-[[2-(3,4-dichlorophenyl)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-(dimethylaminocarbamoyl)-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 (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4R,5S,6S)-4-[2-[4-[[2-(3,4-dichlorophenyl)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-(dimethylaminocarbamoyl)-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 (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4R,5S,6S)-4-[2-[4-[[2-(3,4-dichlorophenyl)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-(dimethylaminocarbamoyl)-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 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)NN(C)C)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)(NCCn3ccc(NC(=O)Cc4ccc(Cl)c(Cl)c4)nc3=O)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4R,5S,6S)-4-[2-[4-[[2-(3,4-dichlorophenyl)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-(dimethylaminocarbamoyl)-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 MLTZKNRDRPYWJI-RWRMJZDKSA-N. The full InChI is InChI=1S/C82H92Cl4N14O25/c1-33(2)20-47(88-5)73(112)96-64-66(107)37-10-14-51(45(85)24-37)121-53-26-39-27-54(70(53)125-80-71(69(110)68(109)55(32-101)123-80)124-59-31-82(4,72(111)34(3)120-59)89-17-19-100-18-16-57(92-81(100)119)91-58(106)22-35-8-12-43(83)44(84)21-35)122-52-15-11-38(25-46(52)86)67(108)65-78(117)95-63(79(118)98-99(6)7)42-28-40(102)29-50(104)60(42)41-23-36(9-13-49(41)103)61(75(114)97-65)94-76(115)62(39)93-74(113)48(30-56(87)105)90-77(64)116/h8-16,18,21,23-29,33-34,47-48,55,59,61-69,71-72,80,88-89,101-104,107-111H,17,19-20,22,30-32H2,1-7H3,(H2,87,105)(H,90,116)(H,93,113)(H,94,115)(H,95,117)(H,96,112)(H,97,114)(H,98,118)(H,91,92,106,119)/t34-,47+,48-,55+,59-,61+,62+,63+,64+,65-,66+,67+,68+,69-,71+,72+,80?,82+/m0/s1.

What are the key properties of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4R,5S,6S)-4-[2-[4-[[2-(3,4-dichlorophenyl)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-(dimethylaminocarbamoyl)-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?

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4R,5S,6S)-4-[2-[4-[[2-(3,4-dichlorophenyl)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-(dimethylaminocarbamoyl)-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 1815.52 g/mol, XLogP of 1.99, 21 rotatable bonds, 20 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-3-[(2S,4R,5S,6S)-4-[2-[4-[[2-(3,4-dichlorophenyl)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-(dimethylaminocarbamoyl)-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 24997179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).