(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-N-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C56H65N11O8 — CID 177054930

IUPAC(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-N-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCc1nc([C@H](C)NC(=O)c2ccc(-c3ccc(N)cc3)cc2)cc(N2[C@H](C(=O)NCCOCCOCCOCCOc3ccc(COc4ccc5oc(N6CCn7ccnc7C6)nc5c4)nc3)C[C@@H]3CCCC[C@@H]32)n1
InChIInChI=1S/C56H65N11O8/c1-37(61-54(68)41-9-7-39(8-10-41)40-11-13-43(57)14-12-40)47-33-52(63-38(2)62-47)67-49-6-4-3-5-42(49)31-50(67)55(69)59-20-24-70-25-26-71-27-28-72-29-30-73-46-16-15-44(60-34-46)36-74-45-17-18-51-48(32-45)64-56(75-51)66-23-22-65-21-19-58-53(65)35-66/h7-19,21,32-34,37,42,49-50H,3-6,20,22-31,35-36,57H2,1-2H3,(H,59,69)(H,61,68)/t37-,42-,49-,50-/m0/s1
InChIKeyCKEVEFLUZYTMOE-UUGDSCOUSA-N
MW1020.20 g/mol
LogP7.24
Rot. Bonds23

About (2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-N-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-N-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 177054930) has the molecular formula C56H65N11O8 and a molecular weight of 1020.20 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-N-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-N-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID177054930
Molecular FormulaC56H65N11O8
Molecular Weight1020.20 g/mol
Exact Mass1019.50
IUPAC Name(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-N-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCc1nc([C@H](C)NC(=O)c2ccc(-c3ccc(N)cc3)cc2)cc(N2[C@H](C(=O)NCCOCCOCCOCCOc3ccc(COc4ccc5oc(N6CCn7ccnc7C6)nc5c4)nc3)C[C@@H]3CCCC[C@@H]32)n1
InChIInChI=1S/C56H65N11O8/c1-37(61-54(68)41-9-7-39(8-10-41)40-11-13-43(57)14-12-40)47-33-52(63-38(2)62-47)67-49-6-4-3-5-42(49)31-50(67)55(69)59-20-24-70-25-26-71-27-28-72-29-30-73-46-16-15-44(60-34-46)36-74-45-17-18-51-48(32-45)64-56(75-51)66-23-22-65-21-19-58-53(65)35-66/h7-19,21,32-34,37,42,49-50H,3-6,20,22-31,35-36,57H2,1-2H3,(H,59,69)(H,61,68)/t37-,42-,49-,50-/m0/s1
InChIKeyCKEVEFLUZYTMOE-UUGDSCOUSA-N
XLogP7.24
TPSA219.37 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.20
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-N-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Related Compounds

2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
CID 167271968
4-(4-aminophenyl)-N-[1-[2-methyl-6-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrimidin-4-yl]ethyl]benzamide
CID 177054256
benzyl N-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 177054734
(2S,3aS,7aS)-1-[2-[3-(2-aminoethoxy)propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177055459
(2S,3aS,7aS)-1-[6-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-4-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177055456
(2S,3aS,7aS)-1-[4-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-6-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177054897
(2S,3aS,7aS)-N-(2-methoxyethyl)-1-[2-methyl-6-[[[4-(1-methylpyrazol-4-yl)benzoyl]amino]methyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177055582
(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 177055330
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155074493
3-[4-[[6-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]prop-2-ynoic acid
CID 177054906
tert-butyl 2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetate
CID 155074537
(2S,3aS,7aS)-1-(2-chloro-6-cyanopyrimidin-4-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177054785

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-N-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-N-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 177054930) is (2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-N-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-N-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-N-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is Cc1nc([C@H](C)NC(=O)c2ccc(-c3ccc(N)cc3)cc2)cc(N2[C@H](C(=O)NCCOCCOCCOCCOc3ccc(COc4ccc5oc(N6CCn7ccnc7C6)nc5c4)nc3)C[C@@H]3CCCC[C@@H]32)n1.
What is the InChIKey of (2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-N-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is CKEVEFLUZYTMOE-UUGDSCOUSA-N. The full InChI is InChI=1S/C56H65N11O8/c1-37(61-54(68)41-9-7-39(8-10-41)40-11-13-43(57)14-12-40)47-33-52(63-38(2)62-47)67-49-6-4-3-5-42(49)31-50(67)55(69)59-20-24-70-25-26-71-27-28-72-29-30-73-46-16-15-44(60-34-46)36-74-45-17-18-51-48(32-45)64-56(75-51)66-23-22-65-21-19-58-53(65)35-66/h7-19,21,32-34,37,42,49-50H,3-6,20,22-31,35-36,57H2,1-2H3,(H,59,69)(H,61,68)/t37-,42-,49-,50-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-N-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-N-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 1020.20 g/mol, XLogP of 7.24, 23 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-N-[2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 177054930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).