tert-butyl N-[4-[4-[[2-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]phenyl]carbamate

C36H46N6O5 — CID 177055251

IUPACtert-butyl N-[4-[4-[[2-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]phenyl]carbamate
SMILESCOCCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(C)cc(CNC(=O)c2ccc(-c3ccc(NC(=O)OC(C)(C)C)cc3)cc2)n1
InChIInChI=1S/C36H46N6O5/c1-23-20-29(40-34(39-23)42-30-9-7-6-8-27(30)21-31(42)33(44)37-18-19-46-5)22-38-32(43)26-12-10-24(11-13-26)25-14-16-28(17-15-25)41-35(45)47-36(2,3)4/h10-17,20,27,30-31H,6-9,18-19,21-22H2,1-5H3,(H,37,44)(H,38,43)(H,41,45)/t27-,30-,31-/m0/s1
InChIKeyBIOAWXVZBKQDQM-NAYUSWPISA-N
MW642.80 g/mol
LogP5.63
Rot. Bonds10

About tert-butyl N-[4-[4-[[2-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]phenyl]carbamate

tert-butyl N-[4-[4-[[2-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]phenyl]carbamate (PubChem CID 177055251) has the molecular formula C36H46N6O5 and a molecular weight of 642.80 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[2-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[[2-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]phenyl]carbamate
PubChem CID177055251
Molecular FormulaC36H46N6O5
Molecular Weight642.80 g/mol
Exact Mass642.35
IUPAC Nametert-butyl N-[4-[4-[[2-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]phenyl]carbamate
SMILESCOCCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(C)cc(CNC(=O)c2ccc(-c3ccc(NC(=O)OC(C)(C)C)cc3)cc2)n1
InChIInChI=1S/C36H46N6O5/c1-23-20-29(40-34(39-23)42-30-9-7-6-8-27(30)21-31(42)33(44)37-18-19-46-5)22-38-32(43)26-12-10-24(11-13-26)25-14-16-28(17-15-25)41-35(45)47-36(2,3)4/h10-17,20,27,30-31H,6-9,18-19,21-22H2,1-5H3,(H,37,44)(H,38,43)(H,41,45)/t27-,30-,31-/m0/s1
InChIKeyBIOAWXVZBKQDQM-NAYUSWPISA-N
XLogP5.63
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[4-[[2-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]phenyl]carbamate with MolForge

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Related Compounds

(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
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
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-cyano-6-methyl-4-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177055396
(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,3aS,7aS)-1-(4-cyano-6-methyl-2-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177055329
(2S,3aS,7aS)-1-(4-cyano-6-methyl-1,3,5-triazin-2-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177054948
tert-butyl N-[4-[4-[(3-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]phenyl]phenyl]carbamate
CID 177055314
(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
tert-butyl N-[4-(imidazo[1,2-a]pyridin-2-ylmethylcarbamoyl)phenyl]carbamate
CID 9185284

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[2-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[[2-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]phenyl]carbamate (CID 177055251) is tert-butyl N-[4-[4-[[2-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[[2-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[[2-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]phenyl]carbamate is COCCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(C)cc(CNC(=O)c2ccc(-c3ccc(NC(=O)OC(C)(C)C)cc3)cc2)n1.
What is the InChIKey of tert-butyl N-[4-[4-[[2-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]phenyl]carbamate?
The InChIKey is BIOAWXVZBKQDQM-NAYUSWPISA-N. The full InChI is InChI=1S/C36H46N6O5/c1-23-20-29(40-34(39-23)42-30-9-7-6-8-27(30)21-31(42)33(44)37-18-19-46-5)22-38-32(43)26-12-10-24(11-13-26)25-14-16-28(17-15-25)41-35(45)47-36(2,3)4/h10-17,20,27,30-31H,6-9,18-19,21-22H2,1-5H3,(H,37,44)(H,38,43)(H,41,45)/t27-,30-,31-/m0/s1.
What are the key properties of tert-butyl N-[4-[4-[[2-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]phenyl]carbamate?
tert-butyl N-[4-[4-[[2-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]phenyl]carbamate has a molecular weight of 642.80 g/mol, XLogP of 5.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[[2-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]phenyl]carbamate is sourced from PubChem (CID 177055251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).