[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (PubChem CID 168856053) has the molecular formula C99H135FN14O21S and a molecular weight of 1908.31 g/mol. Its IUPAC name is [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Name	[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
PubChem CID	168856053
Molecular Formula	C99H135FN14O21S
Molecular Weight	1908.31 g/mol
Exact Mass	1906.96
IUPAC Name	[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
SMILES	CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCc3cnc(N4CCN(C(=O)CCOCCN5CCN(c6ncc(C(=O)NCCS(=O)(=O)c7ccc(C(=O)N8CCOc9ccc(-c%10ccc(N)nc%10)cc9C8)c(C)c7F)cn6)CC5)CC4)nc3)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C
InChI	InChI=1S/C99H135FN14O21S/c1-61-17-13-12-14-18-62(2)81(128-9)52-75-24-20-67(7)99(125,135-75)91(119)94(122)114-32-16-15-19-77(114)95(123)133-82(53-78(115)63(3)48-66(6)89(118)90(130-11)88(117)65(5)47-61)64(4)49-69-21-26-80(83(50-69)129-10)134-98(124)108-56-70-54-104-96(105-55-70)112-39-37-110(38-40-112)86(116)30-43-131-44-41-109-33-35-111(36-34-109)97-106-58-74(59-107-97)92(120)102-31-46-136(126,127)84-28-25-76(68(8)87(84)100)93(121)113-42-45-132-79-27-22-71(51-73(79)60-113)72-23-29-85(101)103-57-72/h12-14,17-18,22-23,25,27-29,48,51,54-55,57-59,61,63-65,67,69,75,77-78,80-83,89-90,115,118,125H,15-16,19-21,24,26,30-47,49-50,52-53,56,60H2,1-11H3,(H2,101,103)(H,102,120)(H,108,124)/b14-12-,17-13-,62-18-,66-48-/t61-,63-,64-,65-,67-,69+,75+,77+,78-,80-,81+,82+,83-,89-,90+,99-/m1/s1
InChIKey	NGLIMYFJRCVAQG-AMEZEIDBSA-N
XLogP	8.69
TPSA	439.20 Å²
H-Bond Donors	6
H-Bond Acceptors	30
Rotatable Bonds	24
Heavy Atoms	136
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1908.31
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The IUPAC name of [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (CID 168856053) is [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

What is the SMILES notation for [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The canonical SMILES for [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCc3cnc(N4CCN(C(=O)CCOCCN5CCN(c6ncc(C(=O)NCCS(=O)(=O)c7ccc(C(=O)N8CCOc9ccc(-c%10ccc(N)nc%10)cc9C8)c(C)c7F)cn6)CC5)CC4)nc3)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C.

What is the InChIKey of [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The InChIKey is NGLIMYFJRCVAQG-AMEZEIDBSA-N. The full InChI is InChI=1S/C99H135FN14O21S/c1-61-17-13-12-14-18-62(2)81(128-9)52-75-24-20-67(7)99(125,135-75)91(119)94(122)114-32-16-15-19-77(114)95(123)133-82(53-78(115)63(3)48-66(6)89(118)90(130-11)88(117)65(5)47-61)64(4)49-69-21-26-80(83(50-69)129-10)134-98(124)108-56-70-54-104-96(105-55-70)112-39-37-110(38-40-112)86(116)30-43-131-44-41-109-33-35-111(36-34-109)97-106-58-74(59-107-97)92(120)102-31-46-136(126,127)84-28-25-76(68(8)87(84)100)93(121)113-42-45-132-79-27-22-71(51-73(79)60-113)72-23-29-85(101)103-57-72/h12-14,17-18,22-23,25,27-29,48,51,54-55,57-59,61,63-65,67,69,75,77-78,80-83,89-90,115,118,125H,15-16,19-21,24,26,30-47,49-50,52-53,56,60H2,1-11H3,(H2,101,103)(H,102,120)(H,108,124)/b14-12-,17-13-,62-18-,66-48-/t61-,63-,64-,65-,67-,69+,75+,77+,78-,80-,81+,82+,83-,89-,90+,99-/m1/s1.

What are the key properties of [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

Where does this data come from?

All data for [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-[5-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is sourced from PubChem (CID 168856053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).