tert-butyl N-[2-[(4-methylphenyl)sulfonyl-[[6-[[(4-methylphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate

C35H49N5O8S2 — CID 142673696

IUPACtert-butyl N-[2-[(4-methylphenyl)sulfonyl-[[6-[[(4-methylphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)N(CCNC(=O)OC(C)(C)C)Cc2cccc(CN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C35H49N5O8S2/c1-26-12-16-30(17-13-26)49(43,44)39(22-20-36-32(41)47-34(3,4)5)24-28-10-9-11-29(38-28)25-40(23-21-37-33(42)48-35(6,7)8)50(45,46)31-18-14-27(2)15-19-31/h9-19H,20-25H2,1-8H3,(H,36,41)(H,37,42)
InChIKeyWSGXZLWCKFTSLT-UHFFFAOYSA-N
MW731.94 g/mol
LogP5.13
Rot. Bonds14

About tert-butyl N-[2-[(4-methylphenyl)sulfonyl-[[6-[[(4-methylphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate

tert-butyl N-[2-[(4-methylphenyl)sulfonyl-[[6-[[(4-methylphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate (PubChem CID 142673696) has the molecular formula C35H49N5O8S2 and a molecular weight of 731.94 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-methylphenyl)sulfonyl-[[6-[[(4-methylphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-methylphenyl)sulfonyl-[[6-[[(4-methylphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate
PubChem CID142673696
Molecular FormulaC35H49N5O8S2
Molecular Weight731.94 g/mol
Exact Mass731.30
IUPAC Nametert-butyl N-[2-[(4-methylphenyl)sulfonyl-[[6-[[(4-methylphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)N(CCNC(=O)OC(C)(C)C)Cc2cccc(CN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C35H49N5O8S2/c1-26-12-16-30(17-13-26)49(43,44)39(22-20-36-32(41)47-34(3,4)5)24-28-10-9-11-29(38-28)25-40(23-21-37-33(42)48-35(6,7)8)50(45,46)31-18-14-27(2)15-19-31/h9-19H,20-25H2,1-8H3,(H,36,41)(H,37,42)
InChIKeyWSGXZLWCKFTSLT-UHFFFAOYSA-N
XLogP5.13
TPSA164.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.94
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[(4-methylphenyl)sulfonyl-[[6-[[(4-methylphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-methylphenyl)sulfonyl-[[6-[[(4-methylphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-methylphenyl)sulfonyl-[[6-[[(4-methylphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate (CID 142673696) is tert-butyl N-[2-[(4-methylphenyl)sulfonyl-[[6-[[(4-methylphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-methylphenyl)sulfonyl-[[6-[[(4-methylphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-methylphenyl)sulfonyl-[[6-[[(4-methylphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate is Cc1ccc(S(=O)(=O)N(CCNC(=O)OC(C)(C)C)Cc2cccc(CN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c3ccc(C)cc3)n2)cc1.
What is the InChIKey of tert-butyl N-[2-[(4-methylphenyl)sulfonyl-[[6-[[(4-methylphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate?
The InChIKey is WSGXZLWCKFTSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O8S2/c1-26-12-16-30(17-13-26)49(43,44)39(22-20-36-32(41)47-34(3,4)5)24-28-10-9-11-29(38-28)25-40(23-21-37-33(42)48-35(6,7)8)50(45,46)31-18-14-27(2)15-19-31/h9-19H,20-25H2,1-8H3,(H,36,41)(H,37,42).
What are the key properties of tert-butyl N-[2-[(4-methylphenyl)sulfonyl-[[6-[[(4-methylphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate?
tert-butyl N-[2-[(4-methylphenyl)sulfonyl-[[6-[[(4-methylphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate has a molecular weight of 731.94 g/mol, XLogP of 5.13, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-methylphenyl)sulfonyl-[[6-[[(4-methylphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 142673696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).