3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate

C26H35ClN2O7S — CID 166748027

IUPAC3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2cccc(OCC(CCC(N)=O)NC(=O)OC(C)(C)C)c2Cl)cc1
InChIInChI=1S/C26H35ClN2O7S/c1-18-10-13-21(14-11-18)37(32,33)35-16-6-8-19-7-5-9-22(24(19)27)34-17-20(12-15-23(28)30)29-25(31)36-26(2,3)4/h5,7,9-11,13-14,20H,6,8,12,15-17H2,1-4H3,(H2,28,30)(H,29,31)
InChIKeyTXIYLYHZMGVAEE-UHFFFAOYSA-N
MW555.09 g/mol
LogP4.52
Rot. Bonds13

About 3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate

3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate (PubChem CID 166748027) has the molecular formula C26H35ClN2O7S and a molecular weight of 555.09 g/mol. Its IUPAC name is 3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate
PubChem CID166748027
Molecular FormulaC26H35ClN2O7S
Molecular Weight555.09 g/mol
Exact Mass554.19
IUPAC Name3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2cccc(OCC(CCC(N)=O)NC(=O)OC(C)(C)C)c2Cl)cc1
InChIInChI=1S/C26H35ClN2O7S/c1-18-10-13-21(14-11-18)37(32,33)35-16-6-8-19-7-5-9-22(24(19)27)34-17-20(12-15-23(28)30)29-25(31)36-26(2,3)4/h5,7,9-11,13-14,20H,6,8,12,15-17H2,1-4H3,(H2,28,30)(H,29,31)
InChIKeyTXIYLYHZMGVAEE-UHFFFAOYSA-N
XLogP4.52
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.09
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid
CID 175390800
tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate
CID 166748072
tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10718113
4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate
CID 151749060
methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 15933197
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamate
CID 155189536
(2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87113641
tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamate
CID 156858813
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanoate
CID 155189175
methyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate
CID 167550365
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate (CID 166748027) is 3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCc2cccc(OCC(CCC(N)=O)NC(=O)OC(C)(C)C)c2Cl)cc1.
What is the InChIKey of 3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate?
The InChIKey is TXIYLYHZMGVAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O7S/c1-18-10-13-21(14-11-18)37(32,33)35-16-6-8-19-7-5-9-22(24(19)27)34-17-20(12-15-23(28)30)29-25(31)36-26(2,3)4/h5,7,9-11,13-14,20H,6,8,12,15-17H2,1-4H3,(H2,28,30)(H,29,31).
What are the key properties of 3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate?
3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate has a molecular weight of 555.09 g/mol, XLogP of 4.52, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 166748027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).