tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamate

C27H45N3O10S — CID 22951765

IUPACtert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamate
SMILESCCCCCNC(=O)C(Cc1ccc(OC(COO)COO)cc1)NC(=O)C(CCS(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H45N3O10S/c1-6-7-8-14-28-24(31)23(16-19-9-11-20(12-10-19)39-21(17-37-34)18-38-35)29-25(32)22(13-15-41(5)36)30-26(33)40-27(2,3)4/h9-12,21-23,34-35H,6-8,13-18H2,1-5H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyUHARQRPLBNUFFB-UHFFFAOYSA-N
MW603.74 g/mol
LogP2.41
Rot. Bonds19

About tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamate (PubChem CID 22951765) has the molecular formula C27H45N3O10S and a molecular weight of 603.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamate
PubChem CID22951765
Molecular FormulaC27H45N3O10S
Molecular Weight603.74 g/mol
Exact Mass603.28
IUPAC Nametert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamate
SMILESCCCCCNC(=O)C(Cc1ccc(OC(COO)COO)cc1)NC(=O)C(CCS(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H45N3O10S/c1-6-7-8-14-28-24(31)23(16-19-9-11-20(12-10-19)39-21(17-37-34)18-38-35)29-25(32)22(13-15-41(5)36)30-26(33)40-27(2,3)4/h9-12,21-23,34-35H,6-8,13-18H2,1-5H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyUHARQRPLBNUFFB-UHFFFAOYSA-N
XLogP2.41
TPSA181.75 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.74
LogP ≤ 52.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 22951760
tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 22951759
tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate
CID 167327234
2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 11814026
2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476946
2-[4-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 10865108
N-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide
CID 22951749
diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate
CID 11050595
methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]heptanoate
CID 91156826
octyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-ethoxycarbonyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 11115544
dodecyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 10887360
tert-butyl N-[(2S)-1-[[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 96521336

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamate (CID 22951765) is tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamate is CCCCCNC(=O)C(Cc1ccc(OC(COO)COO)cc1)NC(=O)C(CCS(C)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UHARQRPLBNUFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O10S/c1-6-7-8-14-28-24(31)23(16-19-9-11-20(12-10-19)39-21(17-37-34)18-38-35)29-25(32)22(13-15-41(5)36)30-26(33)40-27(2,3)4/h9-12,21-23,34-35H,6-8,13-18H2,1-5H3,(H,28,31)(H,29,32)(H,30,33).
What are the key properties of tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamate has a molecular weight of 603.74 g/mol, XLogP of 2.41, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 22951765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).