[1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-2-methylpropan-2-yl] N-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate

C37H44N6O6 — CID 146586096

IUPAC[1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-2-methylpropan-2-yl] N-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(Oc2ccc(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C(N[C@H](C)C(N)=O)c3ccc(Oc4cccc(C)c4C)nc3)cn2)c1C
InChIInChI=1S/C37H44N6O6/c1-21-11-9-13-29(23(21)3)47-31-17-15-27(19-39-31)33(41-25(5)34(38)44)37(7,8)49-36(46)42-26(6)35(45)43-28-16-18-32(40-20-28)48-30-14-10-12-22(2)24(30)4/h9-20,25-26,33,41H,1-8H3,(H2,38,44)(H,42,46)(H,43,45)/t25-,26-,33?/m1/s1
InChIKeyALDIWAYBMFUIMF-HUGLBGERSA-N
MW668.80 g/mol
LogP6.33
Rot. Bonds13

About [1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-2-methylpropan-2-yl] N-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate

[1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-2-methylpropan-2-yl] N-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 146586096) has the molecular formula C37H44N6O6 and a molecular weight of 668.80 g/mol. Its IUPAC name is [1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-2-methylpropan-2-yl] N-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name[1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-2-methylpropan-2-yl] N-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID146586096
Molecular FormulaC37H44N6O6
Molecular Weight668.80 g/mol
Exact Mass668.33
IUPAC Name[1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-2-methylpropan-2-yl] N-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(Oc2ccc(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C(N[C@H](C)C(N)=O)c3ccc(Oc4cccc(C)c4C)nc3)cn2)c1C
InChIInChI=1S/C37H44N6O6/c1-21-11-9-13-29(23(21)3)47-31-17-15-27(19-39-31)33(41-25(5)34(38)44)37(7,8)49-36(46)42-26(6)35(45)43-28-16-18-32(40-20-28)48-30-14-10-12-22(2)24(30)4/h9-20,25-26,33,41H,1-8H3,(H2,38,44)(H,42,46)(H,43,45)/t25-,26-,33?/m1/s1
InChIKeyALDIWAYBMFUIMF-HUGLBGERSA-N
XLogP6.33
TPSA166.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-2-methylpropan-2-yl] N-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]propanamide
CID 67235654
3-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]butanamide
CID 119888495
(2R)-2-[[6-(2,6-dimethylphenoxy)-3-pyridinyl]amino]propanamide
CID 67235320
4-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]butanamide
CID 119888503
tert-butyl N-[1-oxo-1-[(6-phenylmethoxy-3-pyridinyl)amino]propan-2-yl]carbamate
CID 55960876
N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-4-phenoxybenzamide
CID 173468677
N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
CID 119888485
(3S)-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-3-hydroxypyrrolidine-1-carboxamide
CID 124607684
benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-1-oxopropan-2-yl]carbamate
CID 26245375
(E)-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-3-(1,3-thiazol-5-yl)prop-2-enamide
CID 166232117
N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]morpholine-3-carboxamide;dihydrochloride
CID 119888475
methyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate
CID 171536041

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-2-methylpropan-2-yl] N-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of [1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-2-methylpropan-2-yl] N-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate (CID 146586096) is [1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-2-methylpropan-2-yl] N-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for [1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-2-methylpropan-2-yl] N-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for [1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-2-methylpropan-2-yl] N-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate is Cc1cccc(Oc2ccc(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C(N[C@H](C)C(N)=O)c3ccc(Oc4cccc(C)c4C)nc3)cn2)c1C.
What is the InChIKey of [1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-2-methylpropan-2-yl] N-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is ALDIWAYBMFUIMF-HUGLBGERSA-N. The full InChI is InChI=1S/C37H44N6O6/c1-21-11-9-13-29(23(21)3)47-31-17-15-27(19-39-31)33(41-25(5)34(38)44)37(7,8)49-36(46)42-26(6)35(45)43-28-16-18-32(40-20-28)48-30-14-10-12-22(2)24(30)4/h9-20,25-26,33,41H,1-8H3,(H2,38,44)(H,42,46)(H,43,45)/t25-,26-,33?/m1/s1.
What are the key properties of [1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-2-methylpropan-2-yl] N-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate?
[1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-2-methylpropan-2-yl] N-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 668.80 g/mol, XLogP of 6.33, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-2-methylpropan-2-yl] N-[(2R)-1-[[6-(2,3-dimethylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 146586096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).