tert-butyl N-[1-[[(4S)-6-[(2,6-dimethyl-4-pyridinyl)oxy]-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]hexyl]amino]ethenyl]carbamate

C25H42N4O6 — CID 165028617

IUPACtert-butyl N-[1-[[(4S)-6-[(2,6-dimethyl-4-pyridinyl)oxy]-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]hexyl]amino]ethenyl]carbamate
SMILESC=C(NCCC[C@H](NC(=O)C(C)(C)OC)C(O)COc1cc(C)nc(C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H42N4O6/c1-16-13-19(14-17(2)27-16)34-15-21(30)20(29-22(31)25(7,8)33-9)11-10-12-26-18(3)28-23(32)35-24(4,5)6/h13-14,20-21,26,30H,3,10-12,15H2,1-2,4-9H3,(H,28,32)(H,29,31)/t20-,21?/m0/s1
InChIKeyYNAIAWWZXBDQND-BGERDNNASA-N
MW494.63 g/mol
LogP2.71
Rot. Bonds13

About tert-butyl N-[1-[[(4S)-6-[(2,6-dimethyl-4-pyridinyl)oxy]-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]hexyl]amino]ethenyl]carbamate

tert-butyl N-[1-[[(4S)-6-[(2,6-dimethyl-4-pyridinyl)oxy]-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]hexyl]amino]ethenyl]carbamate (PubChem CID 165028617) has the molecular formula C25H42N4O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is tert-butyl N-[1-[[(4S)-6-[(2,6-dimethyl-4-pyridinyl)oxy]-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]hexyl]amino]ethenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(4S)-6-[(2,6-dimethyl-4-pyridinyl)oxy]-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]hexyl]amino]ethenyl]carbamate
PubChem CID165028617
Molecular FormulaC25H42N4O6
Molecular Weight494.63 g/mol
Exact Mass494.31
IUPAC Nametert-butyl N-[1-[[(4S)-6-[(2,6-dimethyl-4-pyridinyl)oxy]-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]hexyl]amino]ethenyl]carbamate
SMILESC=C(NCCC[C@H](NC(=O)C(C)(C)OC)C(O)COc1cc(C)nc(C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H42N4O6/c1-16-13-19(14-17(2)27-16)34-15-21(30)20(29-22(31)25(7,8)33-9)11-10-12-26-18(3)28-23(32)35-24(4,5)6/h13-14,20-21,26,30H,3,10-12,15H2,1-2,4-9H3,(H,28,32)(H,29,31)/t20-,21?/m0/s1
InChIKeyYNAIAWWZXBDQND-BGERDNNASA-N
XLogP2.71
TPSA131.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[[(4S)-6-[(2,6-dimethyl-4-pyridinyl)oxy]-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]hexyl]amino]ethenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[(4S)-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(2-methylpyrimidin-5-yl)oxyhexyl]amino]ethenyl]carbamate
CID 164986814
tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate
CID 134356816
N-[(3S)-6-(diaminomethylideneamino)-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
CID 155128785
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
chloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 164987066
diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate
CID 67145385
tert-butyl N-[3-(3,5-dimethyl-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170831851
tert-butyl N-[5-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]pentyl]carbamate
CID 103389416
benzyl N-[(5S,6S)-6,7-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]carbamate
CID 10548778
tert-butyl N-[(4S)-4,5-dihydroxypentyl]carbamate
CID 89422751
tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate
CID 139570514
tert-butyl N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 14249476

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(4S)-6-[(2,6-dimethyl-4-pyridinyl)oxy]-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]hexyl]amino]ethenyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(4S)-6-[(2,6-dimethyl-4-pyridinyl)oxy]-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]hexyl]amino]ethenyl]carbamate (CID 165028617) is tert-butyl N-[1-[[(4S)-6-[(2,6-dimethyl-4-pyridinyl)oxy]-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]hexyl]amino]ethenyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(4S)-6-[(2,6-dimethyl-4-pyridinyl)oxy]-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]hexyl]amino]ethenyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(4S)-6-[(2,6-dimethyl-4-pyridinyl)oxy]-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]hexyl]amino]ethenyl]carbamate is C=C(NCCC[C@H](NC(=O)C(C)(C)OC)C(O)COc1cc(C)nc(C)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[(4S)-6-[(2,6-dimethyl-4-pyridinyl)oxy]-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]hexyl]amino]ethenyl]carbamate?
The InChIKey is YNAIAWWZXBDQND-BGERDNNASA-N. The full InChI is InChI=1S/C25H42N4O6/c1-16-13-19(14-17(2)27-16)34-15-21(30)20(29-22(31)25(7,8)33-9)11-10-12-26-18(3)28-23(32)35-24(4,5)6/h13-14,20-21,26,30H,3,10-12,15H2,1-2,4-9H3,(H,28,32)(H,29,31)/t20-,21?/m0/s1.
What are the key properties of tert-butyl N-[1-[[(4S)-6-[(2,6-dimethyl-4-pyridinyl)oxy]-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]hexyl]amino]ethenyl]carbamate?
tert-butyl N-[1-[[(4S)-6-[(2,6-dimethyl-4-pyridinyl)oxy]-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]hexyl]amino]ethenyl]carbamate has a molecular weight of 494.63 g/mol, XLogP of 2.71, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(4S)-6-[(2,6-dimethyl-4-pyridinyl)oxy]-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]hexyl]amino]ethenyl]carbamate is sourced from PubChem (CID 165028617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).