[benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoyl]amino]propanoate

C30H42N4O7S — CID 87100005

IUPAC[benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(C(=O)NCCC(=O)ON(C(C)(C)C)S(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C30H42N4O7S/c1-29(2,3)34(42(38,39)25-10-8-7-9-11-25)41-26(35)16-19-31-27(36)22-12-14-24(15-13-22)33-20-17-23(18-21-33)32-28(37)40-30(4,5)6/h7-15,23H,16-21H2,1-6H3,(H,31,36)(H,32,37)
InChIKeyPWXPQVSODOEPFZ-UHFFFAOYSA-N
MW602.75 g/mol
LogP4.25
Rot. Bonds9

About [benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoyl]amino]propanoate

[benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoyl]amino]propanoate (PubChem CID 87100005) has the molecular formula C30H42N4O7S and a molecular weight of 602.75 g/mol. Its IUPAC name is [benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoyl]amino]propanoate.

Molecular Properties

Compound Name[benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoyl]amino]propanoate
PubChem CID87100005
Molecular FormulaC30H42N4O7S
Molecular Weight602.75 g/mol
Exact Mass602.28
IUPAC Name[benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(C(=O)NCCC(=O)ON(C(C)(C)C)S(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C30H42N4O7S/c1-29(2,3)34(42(38,39)25-10-8-7-9-11-25)41-26(35)16-19-31-27(36)22-12-14-24(15-13-22)33-20-17-23(18-21-33)32-28(37)40-30(4,5)6/h7-15,23H,16-21H2,1-6H3,(H,31,36)(H,32,37)
InChIKeyPWXPQVSODOEPFZ-UHFFFAOYSA-N
XLogP4.25
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.75
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
CID 87099857
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[1-[4-(cyclononylsulfamoyl)phenyl]piperidin-4-yl]carbamate
CID 163841745
tert-butyl N-[3-oxo-3-[4-[(4-pyrrol-1-ylbenzoyl)amino]piperidin-1-yl]propyl]carbamate
CID 108554769
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate
CID 86674531
tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate
CID 166200909
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
4-methylsulfanyl-N-(1-phenylpiperidin-4-yl)benzamide
CID 86828685
4-(dimethylamino)-N-(1-phenylpiperidin-4-yl)benzamide
CID 110745886
benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate
CID 146599653
tert-butyl N-[1-[2-(aminomethyl)phenyl]piperidin-4-yl]carbamate
CID 67417632

Frequently Asked Questions

What is the IUPAC name of [benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoyl]amino]propanoate?
The IUPAC name of [benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoyl]amino]propanoate (CID 87100005) is [benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoyl]amino]propanoate.
What is the SMILES notation for [benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoyl]amino]propanoate?
The canonical SMILES for [benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoyl]amino]propanoate is CC(C)(C)OC(=O)NC1CCN(c2ccc(C(=O)NCCC(=O)ON(C(C)(C)C)S(=O)(=O)c3ccccc3)cc2)CC1.
What is the InChIKey of [benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoyl]amino]propanoate?
The InChIKey is PWXPQVSODOEPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O7S/c1-29(2,3)34(42(38,39)25-10-8-7-9-11-25)41-26(35)16-19-31-27(36)22-12-14-24(15-13-22)33-20-17-23(18-21-33)32-28(37)40-30(4,5)6/h7-15,23H,16-21H2,1-6H3,(H,31,36)(H,32,37).
What are the key properties of [benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoyl]amino]propanoate?
[benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoyl]amino]propanoate has a molecular weight of 602.75 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 87100005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).