tert-butyl (2S)-3-[4-[3-[[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridin-5-yl]amino]-2-oxo-1-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C41H53N7O10 — CID 177200327

IUPACtert-butyl (2S)-3-[4-[3-[[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridin-5-yl]amino]-2-oxo-1-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCO[C@@H]1CC[C@H]1NC(=O)c1onc2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(-c4ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc4)c3=O)nc12
InChIInChI=1S/C41H53N7O10/c1-39(2,3)55-36(51)27(44-37(52)56-40(4,5)6)21-23-14-16-24(17-15-23)48-20-12-13-26(35(48)50)42-30-22-28(47(10)38(53)57-41(7,8)9)31-32(45-30)33(58-46-31)34(49)43-25-18-19-29(25)54-11/h12-17,20,22,25,27,29H,18-19,21H2,1-11H3,(H,42,45)(H,43,49)(H,44,52)/t25-,27+,29-/m1/s1
InChIKeyUSALFXLDQSMIJI-WGHVJBFBSA-N
MW803.91 g/mol
LogP6.17
Rot. Bonds11

About tert-butyl (2S)-3-[4-[3-[[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridin-5-yl]amino]-2-oxo-1-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-[4-[3-[[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridin-5-yl]amino]-2-oxo-1-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 177200327) has the molecular formula C41H53N7O10 and a molecular weight of 803.91 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-[3-[[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridin-5-yl]amino]-2-oxo-1-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[4-[3-[[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridin-5-yl]amino]-2-oxo-1-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID177200327
Molecular FormulaC41H53N7O10
Molecular Weight803.91 g/mol
Exact Mass803.39
IUPAC Nametert-butyl (2S)-3-[4-[3-[[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridin-5-yl]amino]-2-oxo-1-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCO[C@@H]1CC[C@H]1NC(=O)c1onc2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(-c4ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc4)c3=O)nc12
InChIInChI=1S/C41H53N7O10/c1-39(2,3)55-36(51)27(44-37(52)56-40(4,5)6)21-23-14-16-24(17-15-23)48-20-12-13-26(35(48)50)42-30-22-28(47(10)38(53)57-41(7,8)9)31-32(45-30)33(58-46-31)34(49)43-25-18-19-29(25)54-11/h12-17,20,22,25,27,29H,18-19,21H2,1-11H3,(H,42,45)(H,43,49)(H,44,52)/t25-,27+,29-/m1/s1
InChIKeyUSALFXLDQSMIJI-WGHVJBFBSA-N
XLogP6.17
TPSA205.45 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.91
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-3-[4-[3-[[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridin-5-yl]amino]-2-oxo-1-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

tert-butyl N-[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-5-[(2-oxo-1-pyridazin-3-yl-3-pyridinyl)amino]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-methylcarbamate
CID 177200447
tert-butyl N-[5-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-3-[[(1R,2R)-2-(trideuteriomethoxy)cyclobutyl]carbamoyl]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-(trideuteriomethyl)carbamate
CID 177200017
N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-[[2-oxo-1-(1H-pyrazol-5-yl)-3-pyridinyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxamide
CID 177200314
7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[2-oxo-1-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-3-pyridinyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid
CID 177200019
tert-butyl N-[5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137457412
tert-butyl N-[5-[[1-[(1S,2S)-2-fluorocyclopropyl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 146569590
tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 146571116
tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 139373516
N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-[methyl-(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxamide
CID 177200192
methyl (2R)-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154651983
methyl (2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154651359
tert-butyl N-methyl-N-[3-[[(2R)-2-methylcyclobutyl]carbamoyl]-5-[[2-oxo-1-(N'-prop-1-en-2-ylcarbamimidoyl)-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 142523383

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-[3-[[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridin-5-yl]amino]-2-oxo-1-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[4-[3-[[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridin-5-yl]amino]-2-oxo-1-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 177200327) is tert-butyl (2S)-3-[4-[3-[[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridin-5-yl]amino]-2-oxo-1-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[4-[3-[[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridin-5-yl]amino]-2-oxo-1-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[4-[3-[[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridin-5-yl]amino]-2-oxo-1-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CO[C@@H]1CC[C@H]1NC(=O)c1onc2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(-c4ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc4)c3=O)nc12.
What is the InChIKey of tert-butyl (2S)-3-[4-[3-[[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridin-5-yl]amino]-2-oxo-1-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is USALFXLDQSMIJI-WGHVJBFBSA-N. The full InChI is InChI=1S/C41H53N7O10/c1-39(2,3)55-36(51)27(44-37(52)56-40(4,5)6)21-23-14-16-24(17-15-23)48-20-12-13-26(35(48)50)42-30-22-28(47(10)38(53)57-41(7,8)9)31-32(45-30)33(58-46-31)34(49)43-25-18-19-29(25)54-11/h12-17,20,22,25,27,29H,18-19,21H2,1-11H3,(H,42,45)(H,43,49)(H,44,52)/t25-,27+,29-/m1/s1.
What are the key properties of tert-butyl (2S)-3-[4-[3-[[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridin-5-yl]amino]-2-oxo-1-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-3-[4-[3-[[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridin-5-yl]amino]-2-oxo-1-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 803.91 g/mol, XLogP of 6.17, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[4-[3-[[3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridin-5-yl]amino]-2-oxo-1-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 177200327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).