tert-butyl (2S)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoate

C37H55N5O8 — CID 86345263

IUPACtert-butyl (2S)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoate
SMILESCC(C)[C@H]1COCCCCOc2ccc(cc2)C[C@@H](NC(=O)N[C@@](C)(Cc2ccc(NC(=O)OC(C)(C)C)nc2)C(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C37H55N5O8/c1-24(2)29-23-47-18-10-11-19-48-27-15-12-25(13-16-27)20-28(31(43)39-29)40-33(45)42-37(9,32(44)49-35(3,4)5)21-26-14-17-30(38-22-26)41-34(46)50-36(6,7)8/h12-17,22,24,28-29H,10-11,18-21,23H2,1-9H3,(H,39,43)(H,38,41,46)(H2,40,42,45)/t28-,29-,37+/m1/s1
InChIKeyLJVIQLBBQRSMNF-NYSHMULQSA-N
MW697.87 g/mol
LogP5.31
Rot. Bonds7

About tert-butyl (2S)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoate

tert-butyl (2S)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoate (PubChem CID 86345263) has the molecular formula C37H55N5O8 and a molecular weight of 697.87 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoate
PubChem CID86345263
Molecular FormulaC37H55N5O8
Molecular Weight697.87 g/mol
Exact Mass697.41
IUPAC Nametert-butyl (2S)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoate
SMILESCC(C)[C@H]1COCCCCOc2ccc(cc2)C[C@@H](NC(=O)N[C@@](C)(Cc2ccc(NC(=O)OC(C)(C)C)nc2)C(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C37H55N5O8/c1-24(2)29-23-47-18-10-11-19-48-27-15-12-25(13-16-27)20-28(31(43)39-29)40-33(45)42-37(9,32(44)49-35(3,4)5)21-26-14-17-30(38-22-26)41-34(46)50-36(6,7)8/h12-17,22,24,28-29H,10-11,18-21,23H2,1-9H3,(H,39,43)(H,38,41,46)(H2,40,42,45)/t28-,29-,37+/m1/s1
InChIKeyLJVIQLBBQRSMNF-NYSHMULQSA-N
XLogP5.31
TPSA166.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.87
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoate with MolForge

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Related Compounds

(3R)-4-[[(2S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]heptan-2-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid
CID 56664679
N-[4-[4-[(2S)-2-amino-4-methylpentoxy]phenyl]-2-pyridinyl]acetamide
CID 168286154
N-(2-Methoxy-ethyl)-N-[(4-methoxy-phenyl)-(3-methyl-butylcarbamoyl)-methyl]-N'-pyridin-2-yl-succinamide
CID 648402
N-[(4-Ethoxy-phenyl)-(2-methoxy-ethylcarbamoyl)-methyl]-N-(2-methoxy-ethyl)-N'-pyridin-2-yl-succinamide
CID 3205178
(7S,8R,11S)-7-N-hydroxy-8-(2-methylpropyl)-9-oxo-11-N-pyridin-2-yl-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
CID 44306203
tert-butyl (R)-1-(9-isopropyl-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-7-ylamino)-1-oxo-3-(2-(trifluoromethoxy)phenyl)propan-2-ylcarbamate
CID 44444180
(3R)-4-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid
CID 56664680
(2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-(3,3,3-triphenylpropanoylamino)propanoic acid
CID 137633155
(2S)-2-(3-phenylbutanoylamino)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid
CID 137633285
(2S)-2-(3,3-diphenylpropanoylamino)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid
CID 137656155
2-[propan-2-yl-[2-(4-propylphenoxy)acetyl]amino]-N-pyridin-2-ylacetamide
CID 155527614
(2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-16-fluoro-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid
CID 44545142

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoate?
The IUPAC name of tert-butyl (2S)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoate (CID 86345263) is tert-butyl (2S)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoate is CC(C)[C@H]1COCCCCOc2ccc(cc2)C[C@@H](NC(=O)N[C@@](C)(Cc2ccc(NC(=O)OC(C)(C)C)nc2)C(=O)OC(C)(C)C)C(=O)N1.
What is the InChIKey of tert-butyl (2S)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoate?
The InChIKey is LJVIQLBBQRSMNF-NYSHMULQSA-N. The full InChI is InChI=1S/C37H55N5O8/c1-24(2)29-23-47-18-10-11-19-48-27-15-12-25(13-16-27)20-28(31(43)39-29)40-33(45)42-37(9,32(44)49-35(3,4)5)21-26-14-17-30(38-22-26)41-34(46)50-36(6,7)8/h12-17,22,24,28-29H,10-11,18-21,23H2,1-9H3,(H,39,43)(H,38,41,46)(H2,40,42,45)/t28-,29-,37+/m1/s1.
What are the key properties of tert-butyl (2S)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoate?
tert-butyl (2S)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoate has a molecular weight of 697.87 g/mol, XLogP of 5.31, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoate is sourced from PubChem (CID 86345263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).