tert-butyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(8S,11R,13S)-10-oxo-8-propan-2-yl-6-oxa-9,14-diaza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-dien-11-yl]carbamoylamino]propanoate

C33H52N7O7+ — CID 123992850

IUPACtert-butyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(8S,11R,13S)-10-oxo-8-propan-2-yl-6-oxa-9,14-diaza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-dien-11-yl]carbamoylamino]propanoate
SMILESCC(C)C1COCCCC[N+]2=C[C@H](C[C@@H](NC(=O)NC(Cc3ccc(NC(=O)OC(C)(C)C)nc3)C(=O)OC(C)(C)C)C(=O)N1)N=C2
InChIInChI=1S/C33H51N7O7/c1-21(2)26-19-45-14-10-9-13-40-18-23(35-20-40)16-24(28(41)36-26)37-30(43)38-25(29(42)46-32(3,4)5)15-22-11-12-27(34-17-22)39-31(44)47-33(6,7)8/h11-12,17-18,20-21,23-26H,9-10,13-16,19H2,1-8H3,(H3-,34,36,37,38,39,41,43,44)/p+1/t23-,24+,25?,26?/m0/s1
InChIKeyLGRNUGBAORHKTE-BZPMOENQSA-O
MW658.82 g/mol
LogP3.18
Rot. Bonds7

About tert-butyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(8S,11R,13S)-10-oxo-8-propan-2-yl-6-oxa-9,14-diaza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-dien-11-yl]carbamoylamino]propanoate

tert-butyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(8S,11R,13S)-10-oxo-8-propan-2-yl-6-oxa-9,14-diaza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-dien-11-yl]carbamoylamino]propanoate (PubChem CID 123992850) has the molecular formula C33H52N7O7+ and a molecular weight of 658.82 g/mol. Its IUPAC name is tert-butyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(8S,11R,13S)-10-oxo-8-propan-2-yl-6-oxa-9,14-diaza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-dien-11-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(8S,11R,13S)-10-oxo-8-propan-2-yl-6-oxa-9,14-diaza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-dien-11-yl]carbamoylamino]propanoate
PubChem CID123992850
Molecular FormulaC33H52N7O7+
Molecular Weight658.82 g/mol
Exact Mass658.39
IUPAC Nametert-butyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(8S,11R,13S)-10-oxo-8-propan-2-yl-6-oxa-9,14-diaza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-dien-11-yl]carbamoylamino]propanoate
SMILESCC(C)C1COCCCC[N+]2=C[C@H](C[C@@H](NC(=O)NC(Cc3ccc(NC(=O)OC(C)(C)C)nc3)C(=O)OC(C)(C)C)C(=O)N1)N=C2
InChIInChI=1S/C33H51N7O7/c1-21(2)26-19-45-14-10-9-13-40-18-23(35-20-40)16-24(28(41)36-26)37-30(43)38-25(29(42)46-32(3,4)5)15-22-11-12-27(34-17-22)39-31(44)47-33(6,7)8/h11-12,17-18,20-21,23-26H,9-10,13-16,19H2,1-8H3,(H3-,34,36,37,38,39,41,43,44)/p+1/t23-,24+,25?,26?/m0/s1
InChIKeyLGRNUGBAORHKTE-BZPMOENQSA-O
XLogP3.18
TPSA172.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.82
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(8S,11R,13S)-10-oxo-8-propan-2-yl-6-oxa-9,14-diaza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-dien-11-yl]carbamoylamino]propanoate with MolForge

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Related Compounds

N-[(3-Methyl-butylcarbamoyl)-methyl]-N'-pyridin-2-yl-N-(tetrahydro-furan-2-ylmethyl)-succinamide
CID 655765
N-[(4-Fluoro-phenyl)-(2-methoxy-ethylcarbamoyl)-methyl]-N'-pyridin-2-yl-N-(tetrahydro-furan-2-ylmethyl)-succinamide
CID 656162
Pentanedioic acid (cyclohexylcarbamoyl-p-tolyl-methyl)-(tetrahydro-furan-2-ylmethyl)-amide pyridin-2-ylamide
CID 3197281
N-(Benzylcarbamoyl-methyl)-N'-pyridin-2-yl-N-(tetrahydro-furan-2-ylmethyl)-succinamide
CID 3204821
N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204885
N-(tert-Butylcarbamoyl-p-tolyl-methyl)-N'-pyridin-2-yl-N-(tetrahydro-furan-2-ylmethyl)-succinamide
CID 3205022
N-(2-Methoxy-ethyl)-N'-(4-methyl-pyridin-2-yl)-N-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-succinamide
CID 3208462
(8S,11R,12S)-12-N-hydroxy-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
CID 10995208
(8S,11R,12S)-12-N-hydroxy-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-N-pyridin-2-yl-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
CID 11005498
(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-phenylacetyl)amino]butanoic acid
CID 56657710
(3S)-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-phenylacetyl)amino]butanoic acid
CID 56678324
(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-phenylacetyl)amino]butanoic acid
CID 56681670

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(8S,11R,13S)-10-oxo-8-propan-2-yl-6-oxa-9,14-diaza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-dien-11-yl]carbamoylamino]propanoate?
The IUPAC name of tert-butyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(8S,11R,13S)-10-oxo-8-propan-2-yl-6-oxa-9,14-diaza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-dien-11-yl]carbamoylamino]propanoate (CID 123992850) is tert-butyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(8S,11R,13S)-10-oxo-8-propan-2-yl-6-oxa-9,14-diaza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-dien-11-yl]carbamoylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(8S,11R,13S)-10-oxo-8-propan-2-yl-6-oxa-9,14-diaza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-dien-11-yl]carbamoylamino]propanoate?
The canonical SMILES for tert-butyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(8S,11R,13S)-10-oxo-8-propan-2-yl-6-oxa-9,14-diaza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-dien-11-yl]carbamoylamino]propanoate is CC(C)C1COCCCC[N+]2=C[C@H](C[C@@H](NC(=O)NC(Cc3ccc(NC(=O)OC(C)(C)C)nc3)C(=O)OC(C)(C)C)C(=O)N1)N=C2.
What is the InChIKey of tert-butyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(8S,11R,13S)-10-oxo-8-propan-2-yl-6-oxa-9,14-diaza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-dien-11-yl]carbamoylamino]propanoate?
The InChIKey is LGRNUGBAORHKTE-BZPMOENQSA-O. The full InChI is InChI=1S/C33H51N7O7/c1-21(2)26-19-45-14-10-9-13-40-18-23(35-20-40)16-24(28(41)36-26)37-30(43)38-25(29(42)46-32(3,4)5)15-22-11-12-27(34-17-22)39-31(44)47-33(6,7)8/h11-12,17-18,20-21,23-26H,9-10,13-16,19H2,1-8H3,(H3-,34,36,37,38,39,41,43,44)/p+1/t23-,24+,25?,26?/m0/s1.
What are the key properties of tert-butyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(8S,11R,13S)-10-oxo-8-propan-2-yl-6-oxa-9,14-diaza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-dien-11-yl]carbamoylamino]propanoate?
tert-butyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(8S,11R,13S)-10-oxo-8-propan-2-yl-6-oxa-9,14-diaza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-dien-11-yl]carbamoylamino]propanoate has a molecular weight of 658.82 g/mol, XLogP of 3.18, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(8S,11R,13S)-10-oxo-8-propan-2-yl-6-oxa-9,14-diaza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-dien-11-yl]carbamoylamino]propanoate is sourced from PubChem (CID 123992850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).