N-[(40R)-22-(2-amino-2-oxoethyl)-40-(carbamimidamidocarbamoyl)-5,15-dichloro-48-[3-[(4S)-4-[2-[4-[[(E)-3-(3-chloro-4-fluorophenyl)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

C82H90Cl3FN16O25 — CID 176537161

About N-[(40R)-22-(2-amino-2-oxoethyl)-40-(carbamimidamidocarbamoyl)-5,15-dichloro-48-[3-[(4S)-4-[2-[4-[[(E)-3-(3-chloro-4-fluorophenyl)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

N-[(40R)-22-(2-amino-2-oxoethyl)-40-(carbamimidamidocarbamoyl)-5,15-dichloro-48-[3-[(4S)-4-[2-[4-[[(E)-3-(3-chloro-4-fluorophenyl)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 176537161) has the molecular formula C82H90Cl3FN16O25 and a molecular weight of 1825.07 g/mol. Its IUPAC name is N-[(40R)-22-(2-amino-2-oxoethyl)-40-(carbamimidamidocarbamoyl)-5,15-dichloro-48-[3-[(4S)-4-[2-[4-[[(E)-3-(3-chloro-4-fluorophenyl)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: N-[(40R)-22-(2-amino-2-oxoethyl)-40-(carbamimidamidocarbamoyl)-5,15-dichloro-48-[3-[(4S)-4-[2-[4-[[(E)-3-(3-chloro-4-fluorophenyl)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: 176537161
• Molecular Formula: C82H90Cl3FN16O25
• Molecular Weight: 1825.07 g/mol
• Exact Mass: 1822.53
• IUPAC Name: N-[(40R)-22-(2-amino-2-oxoethyl)-40-(carbamimidamidocarbamoyl)-5,15-dichloro-48-[3-[(4S)-4-[2-[4-[[(E)-3-(3-chloro-4-fluorophenyl)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: [H]/N=C(\N)NNC(=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)/C=C/c5ccc(F)c(Cl)c5)nc4=O)C(O)C(C)O3)Oc3ccc(cc3Cl)C2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21
• InChI: InChI=1S/C82H90Cl3FN16O25/c1-32(2)20-46(90-5)72(114)98-63-65(109)36-9-13-50(43(84)23-36)123-52-25-38-26-53(69(52)127-79-70(68(112)67(111)54(31-103)125-79)126-58-30-82(4,71(113)33(3)122-58)91-17-19-102-18-16-56(94-81(102)121)93-57(108)15-7-34-6-11-45(86)42(83)21-34)124-51-14-10-37(24-44(51)85)66(110)64-77(119)97-62(78(120)100-101-80(88)89)41-27-39(104)28-49(106)59(41)40-22-35(8-12-48(40)105)60(74(116)99-64)96-75(117)61(38)95-73(115)47(29-55(87)107)92-76(63)118/h6-16,18,21-28,32-33,46-47,54,58,60-68,70-71,79,90-91,103-106,109-113H,17,19-20,29-31H2,1-5H3,(H2,87,107)(H,92,118)(H,95,115)(H,96,117)(H,97,119)(H,98,114)(H,99,116)(H,100,120)(H4,88,89,101)(H,93,94,108,121)/b15-7+/t33?,46?,47?,54?,58?,60?,61?,62-,63?,64?,65?,66?,67?,68?,70?,71?,79?,82+/m1/s1
• InChIKey: RGRVAEAHQDHIOE-UYGDHWPOSA-N
• XLogP: 0.87
• TPSA: 634.19 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1825.07
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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-[(40R)-22-(2-amino-2-oxoethyl)-40-(carbamimidamidocarbamoyl)-5,15-dichloro-48-[3-[(4S)-4-[2-[4-[[(E)-3-(3-chloro-4-fluorophenyl)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 N-[(40R)-22-(2-amino-2-oxoethyl)-40-(carbamimidamidocarbamoyl)-5,15-dichloro-48-[3-[(4S)-4-[2-[4-[[(E)-3-(3-chloro-4-fluorophenyl)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 176537161) is N-[(40R)-22-(2-amino-2-oxoethyl)-40-(carbamimidamidocarbamoyl)-5,15-dichloro-48-[3-[(4S)-4-[2-[4-[[(E)-3-(3-chloro-4-fluorophenyl)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 N-[(40R)-22-(2-amino-2-oxoethyl)-40-(carbamimidamidocarbamoyl)-5,15-dichloro-48-[3-[(4S)-4-[2-[4-[[(E)-3-(3-chloro-4-fluorophenyl)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 N-[(40R)-22-(2-amino-2-oxoethyl)-40-(carbamimidamidocarbamoyl)-5,15-dichloro-48-[3-[(4S)-4-[2-[4-[[(E)-3-(3-chloro-4-fluorophenyl)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 [H]/N=C(\N)NNC(=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)/C=C/c5ccc(F)c(Cl)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)-40-(carbamimidamidocarbamoyl)-5,15-dichloro-48-[3-[(4S)-4-[2-[4-[[(E)-3-(3-chloro-4-fluorophenyl)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 RGRVAEAHQDHIOE-UYGDHWPOSA-N. The full InChI is InChI=1S/C82H90Cl3FN16O25/c1-32(2)20-46(90-5)72(114)98-63-65(109)36-9-13-50(43(84)23-36)123-52-25-38-26-53(69(52)127-79-70(68(112)67(111)54(31-103)125-79)126-58-30-82(4,71(113)33(3)122-58)91-17-19-102-18-16-56(94-81(102)121)93-57(108)15-7-34-6-11-45(86)42(83)21-34)124-51-14-10-37(24-44(51)85)66(110)64-77(119)97-62(78(120)100-101-80(88)89)41-27-39(104)28-49(106)59(41)40-22-35(8-12-48(40)105)60(74(116)99-64)96-75(117)61(38)95-73(115)47(29-55(87)107)92-76(63)118/h6-16,18,21-28,32-33,46-47,54,58,60-68,70-71,79,90-91,103-106,109-113H,17,19-20,29-31H2,1-5H3,(H2,87,107)(H,92,118)(H,95,115)(H,96,117)(H,97,119)(H,98,114)(H,99,116)(H,100,120)(H4,88,89,101)(H,93,94,108,121)/b15-7+/t33?,46?,47?,54?,58?,60?,61?,62-,63?,64?,65?,66?,67?,68?,70?,71?,79?,82+/m1/s1.

What are the key properties of N-[(40R)-22-(2-amino-2-oxoethyl)-40-(carbamimidamidocarbamoyl)-5,15-dichloro-48-[3-[(4S)-4-[2-[4-[[(E)-3-(3-chloro-4-fluorophenyl)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?

N-[(40R)-22-(2-amino-2-oxoethyl)-40-(carbamimidamidocarbamoyl)-5,15-dichloro-48-[3-[(4S)-4-[2-[4-[[(E)-3-(3-chloro-4-fluorophenyl)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 1825.07 g/mol, XLogP of 0.87, 20 rotatable bonds, 23 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(40R)-22-(2-amino-2-oxoethyl)-40-(carbamimidamidocarbamoyl)-5,15-dichloro-48-[3-[(4S)-4-[2-[4-[[(E)-3-(3-chloro-4-fluorophenyl)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 176537161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).