(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[2-[4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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

C84H95Cl2N15O27 — CID 89133808

About (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[2-[4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[2-[4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 89133808) has the molecular formula C84H95Cl2N15O27 and a molecular weight of 1817.67 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[2-[4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[2-[4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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: 89133808
• Molecular Formula: C84H95Cl2N15O27
• Molecular Weight: 1817.67 g/mol
• Exact Mass: 1815.59
• IUPAC Name: (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[2-[4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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: CCOc1ccc(/C=C/C(=O)Nc2ccn(CCN[C@@]3(C)C[C@H](O[C@H]4[C@H](Oc5c6cc7cc5Oc5ccc(cc5Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]7C(=O)N[C@H]5C(=O)N[C@H](C(=O)N[C@@H](C(=O)NNC(N)=O)c7cc(O)cc(O)c7-c7cc5ccc7O)[C@H](O)c5ccc(c(Cl)c5)O6)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@@H](C)[C@H]3O)c(=O)n2)cc1
• InChI: InChI=1S/C84H95Cl2N15O27/c1-7-122-43-14-8-37(9-15-43)10-19-59(107)92-58-20-22-101(83(121)93-58)23-21-90-84(5)33-60(123-36(4)73(84)112)127-72-70(111)69(110)56(34-102)126-81(72)128-71-54-28-41-29-55(71)125-53-18-13-40(27-47(53)86)68(109)66-79(118)96-64(80(119)99-100-82(88)120)45-30-42(103)31-51(105)61(45)44-25-38(11-16-50(44)104)62(76(115)98-66)95-77(116)63(41)94-75(114)49(32-57(87)106)91-78(117)65(97-74(113)48(89-6)24-35(2)3)67(108)39-12-17-52(124-54)46(85)26-39/h8-20,22,25-31,35-36,48-49,56,60,62-70,72-73,81,89-90,102-105,108-112H,7,21,23-24,32-34H2,1-6H3,(H2,87,106)(H,91,117)(H,94,114)(H,95,116)(H,96,118)(H,97,113)(H,98,115)(H,99,119)(H3,88,100,120)(H,92,93,107,121)/b19-10+/t36-,48+,49-,56+,60-,62+,63+,64+,65+,66-,67+,68+,69+,70-,72+,73+,81-,84-/m0/s1
• InChIKey: OTMDNHDCZZUBTO-LYVJADDQSA-N
• XLogP: 0.66
• TPSA: 636.64 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1817.67
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[2-[4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[2-[4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 89133808) is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[2-[4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[2-[4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[2-[4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 CCOc1ccc(/C=C/C(=O)Nc2ccn(CCN[C@@]3(C)C[C@H](O[C@H]4[C@H](Oc5c6cc7cc5Oc5ccc(cc5Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]7C(=O)N[C@H]5C(=O)N[C@H](C(=O)N[C@@H](C(=O)NNC(N)=O)c7cc(O)cc(O)c7-c7cc5ccc7O)[C@H](O)c5ccc(c(Cl)c5)O6)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@@H](C)[C@H]3O)c(=O)n2)cc1.

What is the InChIKey of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[2-[4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 OTMDNHDCZZUBTO-LYVJADDQSA-N. The full InChI is InChI=1S/C84H95Cl2N15O27/c1-7-122-43-14-8-37(9-15-43)10-19-59(107)92-58-20-22-101(83(121)93-58)23-21-90-84(5)33-60(123-36(4)73(84)112)127-72-70(111)69(110)56(34-102)126-81(72)128-71-54-28-41-29-55(71)125-53-18-13-40(27-47(53)86)68(109)66-79(118)96-64(80(119)99-100-82(88)120)45-30-42(103)31-51(105)61(45)44-25-38(11-16-50(44)104)62(76(115)98-66)95-77(116)63(41)94-75(114)49(32-57(87)106)91-78(117)65(97-74(113)48(89-6)24-35(2)3)67(108)39-12-17-52(124-54)46(85)26-39/h8-20,22,25-31,35-36,48-49,56,60,62-70,72-73,81,89-90,102-105,108-112H,7,21,23-24,32-34H2,1-6H3,(H2,87,106)(H,91,117)(H,94,114)(H,95,116)(H,96,118)(H,97,113)(H,98,115)(H,99,119)(H3,88,100,120)(H,92,93,107,121)/b19-10+/t36-,48+,49-,56+,60-,62+,63+,64+,65+,66-,67+,68+,69+,70-,72+,73+,81-,84-/m0/s1.

What are the key properties of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[2-[4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[2-[4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 1817.67 g/mol, XLogP of 0.66, 22 rotatable bonds, 22 hydrogen bond donors, and 31 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)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[2-[4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-oxopyrimidin-1-yl]ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 89133808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).