[(2R)-8-[(3-amino-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalen-2-yl] benzyl carbonate

C28H31N3O6 — CID 67745280

IUPAC[(2R)-8-[(3-amino-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalen-2-yl] benzyl carbonate
SMILESCC(C)(C)OC(=O)N[C@@]1(OC(=O)OCc2ccccc2)CCc2cccc(Oc3ncccc3N)c2C1
InChIInChI=1S/C28H31N3O6/c1-27(2,3)36-25(32)31-28(37-26(33)34-18-19-9-5-4-6-10-19)15-14-20-11-7-13-23(21(20)17-28)35-24-22(29)12-8-16-30-24/h4-13,16H,14-15,17-18,29H2,1-3H3,(H,31,32)/t28-/m1/s1
InChIKeyHMRHCRJBUAVNHG-MUUNZHRXSA-N
MW505.57 g/mol
LogP5.52
Rot. Bonds6

About [(2R)-8-[(3-amino-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalen-2-yl] benzyl carbonate

[(2R)-8-[(3-amino-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalen-2-yl] benzyl carbonate (PubChem CID 67745280) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is [(2R)-8-[(3-amino-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalen-2-yl] benzyl carbonate.

Molecular Properties

Compound Name[(2R)-8-[(3-amino-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalen-2-yl] benzyl carbonate
PubChem CID67745280
Molecular FormulaC28H31N3O6
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Name[(2R)-8-[(3-amino-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalen-2-yl] benzyl carbonate
SMILESCC(C)(C)OC(=O)N[C@@]1(OC(=O)OCc2ccccc2)CCc2cccc(Oc3ncccc3N)c2C1
InChIInChI=1S/C28H31N3O6/c1-27(2,3)36-25(32)31-28(37-26(33)34-18-19-9-5-4-6-10-19)15-14-20-11-7-13-23(21(20)17-28)35-24-22(29)12-8-16-30-24/h4-13,16H,14-15,17-18,29H2,1-3H3,(H,31,32)/t28-/m1/s1
InChIKeyHMRHCRJBUAVNHG-MUUNZHRXSA-N
XLogP5.52
TPSA122.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-(phenylmethoxycarbonylaminomethyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl] carbonate
CID 67745268
(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-phenylmethoxycarbonylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 67707891
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
(2S)-8-hydroxy-2-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 54198997
benzyl 8-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 10720248
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
tert-butyl N-[(2-benzyl-3-pyridinyl)oxycarbonyl]carbamate
CID 84820138
benzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate
CID 135742613
benzyl (2R)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11833827
tert-butyl N-[4-[(2-amino-6-phenylmethoxyphenyl)carbamoyl]-1-(7H-purin-6-yl)piperidin-4-yl]carbamate
CID 59279196
tert-butyl N-[1-(2-phenylmethoxyethyl)cyclopropyl]carbamate
CID 118177257

Frequently Asked Questions

What is the IUPAC name of [(2R)-8-[(3-amino-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalen-2-yl] benzyl carbonate?
The IUPAC name of [(2R)-8-[(3-amino-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalen-2-yl] benzyl carbonate (CID 67745280) is [(2R)-8-[(3-amino-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalen-2-yl] benzyl carbonate.
What is the SMILES notation for [(2R)-8-[(3-amino-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalen-2-yl] benzyl carbonate?
The canonical SMILES for [(2R)-8-[(3-amino-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalen-2-yl] benzyl carbonate is CC(C)(C)OC(=O)N[C@@]1(OC(=O)OCc2ccccc2)CCc2cccc(Oc3ncccc3N)c2C1.
What is the InChIKey of [(2R)-8-[(3-amino-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalen-2-yl] benzyl carbonate?
The InChIKey is HMRHCRJBUAVNHG-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-27(2,3)36-25(32)31-28(37-26(33)34-18-19-9-5-4-6-10-19)15-14-20-11-7-13-23(21(20)17-28)35-24-22(29)12-8-16-30-24/h4-13,16H,14-15,17-18,29H2,1-3H3,(H,31,32)/t28-/m1/s1.
What are the key properties of [(2R)-8-[(3-amino-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalen-2-yl] benzyl carbonate?
[(2R)-8-[(3-amino-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalen-2-yl] benzyl carbonate has a molecular weight of 505.57 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-8-[(3-amino-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalen-2-yl] benzyl carbonate is sourced from PubChem (CID 67745280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).