tert-butyl N-[(2S)-5-(carbamoylamino)-1-[2,6-difluoro-4-[hydroxy(methoxy)methyl]anilino]-1-oxopentan-2-yl]carbamate

C19H28F2N4O6 — CID 163764533

IUPACtert-butyl N-[(2S)-5-(carbamoylamino)-1-[2,6-difluoro-4-[hydroxy(methoxy)methyl]anilino]-1-oxopentan-2-yl]carbamate
SMILESCOC(O)c1cc(F)c(NC(=O)[C@H](CCCNC(N)=O)NC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C19H28F2N4O6/c1-19(2,3)31-18(29)24-13(6-5-7-23-17(22)28)15(26)25-14-11(20)8-10(9-12(14)21)16(27)30-4/h8-9,13,16,27H,5-7H2,1-4H3,(H,24,29)(H,25,26)(H3,22,23,28)/t13-,16?/m0/s1
InChIKeyMBCJMWYQKOSRMF-KNVGNIICSA-N
MW446.45 g/mol
LogP1.88
Rot. Bonds9

About tert-butyl N-[(2S)-5-(carbamoylamino)-1-[2,6-difluoro-4-[hydroxy(methoxy)methyl]anilino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-(carbamoylamino)-1-[2,6-difluoro-4-[hydroxy(methoxy)methyl]anilino]-1-oxopentan-2-yl]carbamate (PubChem CID 163764533) has the molecular formula C19H28F2N4O6 and a molecular weight of 446.45 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-(carbamoylamino)-1-[2,6-difluoro-4-[hydroxy(methoxy)methyl]anilino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-(carbamoylamino)-1-[2,6-difluoro-4-[hydroxy(methoxy)methyl]anilino]-1-oxopentan-2-yl]carbamate
PubChem CID163764533
Molecular FormulaC19H28F2N4O6
Molecular Weight446.45 g/mol
Exact Mass446.20
IUPAC Nametert-butyl N-[(2S)-5-(carbamoylamino)-1-[2,6-difluoro-4-[hydroxy(methoxy)methyl]anilino]-1-oxopentan-2-yl]carbamate
SMILESCOC(O)c1cc(F)c(NC(=O)[C@H](CCCNC(N)=O)NC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C19H28F2N4O6/c1-19(2,3)31-18(29)24-13(6-5-7-23-17(22)28)15(26)25-14-11(20)8-10(9-12(14)21)16(27)30-4/h8-9,13,16,27H,5-7H2,1-4H3,(H,24,29)(H,25,26)(H3,22,23,28)/t13-,16?/m0/s1
InChIKeyMBCJMWYQKOSRMF-KNVGNIICSA-N
XLogP1.88
TPSA152.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-5-amino-1-[(2-fluoro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 156858872
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoate
CID 101379021
(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid
CID 166829349
tert-butyl N-[5-(carbamoylamino)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate
CID 175186155
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
(2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate
CID 58455228
tert-butyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(naphthalen-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 135564367
tert-butyl N-[1-[[5-(carbamoylamino)-1-[4-(chloromethyl)-3-(prop-2-ynylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155320338
tert-butyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)-3-(prop-2-ynylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 172807087
tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate
CID 125496426
(2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid
CID 139458514

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-(carbamoylamino)-1-[2,6-difluoro-4-[hydroxy(methoxy)methyl]anilino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-(carbamoylamino)-1-[2,6-difluoro-4-[hydroxy(methoxy)methyl]anilino]-1-oxopentan-2-yl]carbamate (CID 163764533) is tert-butyl N-[(2S)-5-(carbamoylamino)-1-[2,6-difluoro-4-[hydroxy(methoxy)methyl]anilino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-(carbamoylamino)-1-[2,6-difluoro-4-[hydroxy(methoxy)methyl]anilino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-(carbamoylamino)-1-[2,6-difluoro-4-[hydroxy(methoxy)methyl]anilino]-1-oxopentan-2-yl]carbamate is COC(O)c1cc(F)c(NC(=O)[C@H](CCCNC(N)=O)NC(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl N-[(2S)-5-(carbamoylamino)-1-[2,6-difluoro-4-[hydroxy(methoxy)methyl]anilino]-1-oxopentan-2-yl]carbamate?
The InChIKey is MBCJMWYQKOSRMF-KNVGNIICSA-N. The full InChI is InChI=1S/C19H28F2N4O6/c1-19(2,3)31-18(29)24-13(6-5-7-23-17(22)28)15(26)25-14-11(20)8-10(9-12(14)21)16(27)30-4/h8-9,13,16,27H,5-7H2,1-4H3,(H,24,29)(H,25,26)(H3,22,23,28)/t13-,16?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-(carbamoylamino)-1-[2,6-difluoro-4-[hydroxy(methoxy)methyl]anilino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-(carbamoylamino)-1-[2,6-difluoro-4-[hydroxy(methoxy)methyl]anilino]-1-oxopentan-2-yl]carbamate has a molecular weight of 446.45 g/mol, XLogP of 1.88, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-(carbamoylamino)-1-[2,6-difluoro-4-[hydroxy(methoxy)methyl]anilino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 163764533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).