tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate

C28H38N4O6 — CID 163359763

IUPACtert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H38N4O6/c1-17(29-25(35)37-27(3,4)5)23(33)31-21-13-9-19(10-14-21)20-11-15-22(16-12-20)32-24(34)18(2)30-26(36)38-28(6,7)8/h9-18H,1-8H3,(H,29,35)(H,30,36)(H,31,33)(H,32,34)/t17-,18-/m1/s1
InChIKeyWJSPNTYUMDOAES-QZTJIDSGSA-N
MW526.63 g/mol
LogP5.06
Rot. Bonds7

About tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 163359763) has the molecular formula C28H38N4O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
PubChem CID163359763
Molecular FormulaC28H38N4O6
Molecular Weight526.63 g/mol
Exact Mass526.28
IUPAC Nametert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H38N4O6/c1-17(29-25(35)37-27(3,4)5)23(33)31-21-13-9-19(10-14-21)20-11-15-22(16-12-20)32-24(34)18(2)30-26(36)38-28(6,7)8/h9-18H,1-8H3,(H,29,35)(H,30,36)(H,31,33)(H,32,34)/t17-,18-/m1/s1
InChIKeyWJSPNTYUMDOAES-QZTJIDSGSA-N
XLogP5.06
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 71505185
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
tert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate
CID 134508363
methyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate
CID 171536041
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
tert-butyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164512763
2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid
CID 155320256
tert-butyl N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]carbamate
CID 55560299
tert-butyl N-[(2S)-1-[4-[(1-methylpiperazin-1-ium-1-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate
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3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid
CID 102088002

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate (CID 163359763) is tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is WJSPNTYUMDOAES-QZTJIDSGSA-N. The full InChI is InChI=1S/C28H38N4O6/c1-17(29-25(35)37-27(3,4)5)23(33)31-21-13-9-19(10-14-21)20-11-15-22(16-12-20)32-24(34)18(2)30-26(36)38-28(6,7)8/h9-18H,1-8H3,(H,29,35)(H,30,36)(H,31,33)(H,32,34)/t17-,18-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 526.63 g/mol, XLogP of 5.06, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 163359763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).