tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate

C26H44N2O7 — CID 96866245

IUPACtert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate
SMILESCOCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)NCOC)C(C)C)ccc1OC
InChIInChI=1S/C26H44N2O7/c1-18(2)20(14-19-10-11-22(33-8)23(15-19)34-13-9-12-31-6)16-21(24(29)27-17-32-7)28-25(30)35-26(3,4)5/h10-11,15,18,20-21H,9,12-14,16-17H2,1-8H3,(H,27,29)(H,28,30)/t20-,21-/m0/s1
InChIKeyQZUNFRBXIUVXOY-SFTDATJTSA-N
MW496.65 g/mol
LogP3.93
Rot. Bonds15

About tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate (PubChem CID 96866245) has the molecular formula C26H44N2O7 and a molecular weight of 496.65 g/mol. Its IUPAC name is tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate
PubChem CID96866245
Molecular FormulaC26H44N2O7
Molecular Weight496.65 g/mol
Exact Mass496.31
IUPAC Nametert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate
SMILESCOCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)NCOC)C(C)C)ccc1OC
InChIInChI=1S/C26H44N2O7/c1-18(2)20(14-19-10-11-22(33-8)23(15-19)34-13-9-12-31-6)16-21(24(29)27-17-32-7)28-25(30)35-26(3,4)5/h10-11,15,18,20-21H,9,12-14,16-17H2,1-8H3,(H,27,29)(H,28,30)/t20-,21-/m0/s1
InChIKeyQZUNFRBXIUVXOY-SFTDATJTSA-N
XLogP3.93
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 67721975
(5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid
CID 66821707
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate
CID 11590225
tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate
CID 90873801
tert-butyl N-[(2R,4S,5S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-5-yl]carbamate
CID 54299838
3-[[(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid
CID 23626758
tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate
CID 68775665
tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 23625961
tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 67089692
tert-butyl N-[(3S,5S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 70837904
(2S,4S)-2-acetamido-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid;(2R,4R)-2-acetamido-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid
CID 159628111
[(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
CID 68773291

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate (CID 96866245) is tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate is COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)NCOC)C(C)C)ccc1OC.
What is the InChIKey of tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate?
The InChIKey is QZUNFRBXIUVXOY-SFTDATJTSA-N. The full InChI is InChI=1S/C26H44N2O7/c1-18(2)20(14-19-10-11-22(33-8)23(15-19)34-13-9-12-31-6)16-21(24(29)27-17-32-7)28-25(30)35-26(3,4)5/h10-11,15,18,20-21H,9,12-14,16-17H2,1-8H3,(H,27,29)(H,28,30)/t20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate has a molecular weight of 496.65 g/mol, XLogP of 3.93, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 96866245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).