N-[22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[3-[4-[2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]-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

C82H90Cl3N15O26 — CID 76675421

About N-[22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[3-[4-[2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]-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

N-[22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[3-[4-[2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]-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 76675421) has the molecular formula C82H90Cl3N15O26 and a molecular weight of 1808.06 g/mol. Its IUPAC name is N-[22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[3-[4-[2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]-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: N-[22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[3-[4-[2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]-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: 76675421
• Molecular Formula: C82H90Cl3N15O26
• Molecular Weight: 1808.06 g/mol
• Exact Mass: 1805.52
• IUPAC Name: N-[22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[3-[4-[2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]-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: CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NNC(N)=O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCCn3ccc(NC(=O)C=Cc4ccc(Cl)cc4)nc3=O)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O
• InChI: InChI=1S/C82H90Cl3N15O26/c1-33(2)22-46(88-5)72(112)96-63-65(107)37-10-15-50(44(84)24-37)122-52-26-39-27-53(69(52)126-79-70(68(110)67(109)54(32-101)124-79)125-58-31-82(4,71(111)34(3)121-58)89-19-21-100-20-18-56(92-81(100)120)91-57(106)17-8-35-6-12-40(83)13-7-35)123-51-16-11-38(25-45(51)85)66(108)64-77(117)95-62(78(118)98-99-80(87)119)43-28-41(102)29-49(104)59(43)42-23-36(9-14-48(42)103)60(74(114)97-64)94-75(115)61(39)93-73(113)47(30-55(86)105)90-76(63)116/h6-18,20,23-29,33-34,46-47,54,58,60-68,70-71,79,88-89,101-104,107-111H,19,21-22,30-32H2,1-5H3,(H2,86,105)(H,90,116)(H,93,113)(H,94,115)(H,95,117)(H,96,112)(H,97,114)(H,98,118)(H3,87,99,119)(H,91,92,106,120)
• InChIKey: PSFWGACTQLNLAF-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 627.41 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1808.06
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	30

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 N-[22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[3-[4-[2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]-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 N-[22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[3-[4-[2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]-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 76675421) is N-[22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[3-[4-[2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]-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 N-[22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[3-[4-[2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]-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 N-[22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[3-[4-[2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]-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 CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NNC(N)=O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCCn3ccc(NC(=O)C=Cc4ccc(Cl)cc4)nc3=O)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O.

What is the InChIKey of N-[22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[3-[4-[2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]-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 PSFWGACTQLNLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H90Cl3N15O26/c1-33(2)22-46(88-5)72(112)96-63-65(107)37-10-15-50(44(84)24-37)122-52-26-39-27-53(69(52)126-79-70(68(110)67(109)54(32-101)124-79)125-58-31-82(4,71(111)34(3)121-58)89-19-21-100-20-18-56(92-81(100)120)91-57(106)17-8-35-6-12-40(83)13-7-35)123-51-16-11-38(25-45(51)85)66(108)64-77(117)95-62(78(118)98-99-80(87)119)43-28-41(102)29-49(104)59(43)42-23-36(9-14-48(42)103)60(74(114)97-64)94-75(115)61(39)93-73(113)47(30-55(86)105)90-76(63)116/h6-18,20,23-29,33-34,46-47,54,58,60-68,70-71,79,88-89,101-104,107-111H,19,21-22,30-32H2,1-5H3,(H2,86,105)(H,90,116)(H,93,113)(H,94,115)(H,95,117)(H,96,112)(H,97,114)(H,98,118)(H3,87,99,119)(H,91,92,106,120).

What are the key properties of N-[22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[3-[4-[2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]-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?

N-[22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[3-[4-[2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]-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 1808.06 g/mol, XLogP of 0.91, 20 rotatable bonds, 22 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[22-(2-amino-2-oxoethyl)-40-[(carbamoylamino)carbamoyl]-5,15-dichloro-48-[3-[4-[2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]-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 76675421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).