tert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate

C30H42N4O8S — CID 57023264

IUPACtert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CCC(=O)N2CCC(CNC(=O)OC(C)(C)C)CC2)C(Cc2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C30H42N4O8S/c1-30(2,3)42-29(37)31-21-23-14-17-33(18-15-23)27(35)16-19-34(43(39,40)25-12-10-24(41-4)11-13-25)26(28(36)32-38)20-22-8-6-5-7-9-22/h5-13,23,26,38H,14-21H2,1-4H3,(H,31,37)(H,32,36)
InChIKeyVHGRPQZJYNLTCR-UHFFFAOYSA-N
MW618.75 g/mol
LogP2.96
Rot. Bonds12

About tert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate (PubChem CID 57023264) has the molecular formula C30H42N4O8S and a molecular weight of 618.75 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate
PubChem CID57023264
Molecular FormulaC30H42N4O8S
Molecular Weight618.75 g/mol
Exact Mass618.27
IUPAC Nametert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CCC(=O)N2CCC(CNC(=O)OC(C)(C)C)CC2)C(Cc2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C30H42N4O8S/c1-30(2,3)42-29(37)31-21-23-14-17-33(18-15-23)27(35)16-19-34(43(39,40)25-12-10-24(41-4)11-13-25)26(28(36)32-38)20-22-8-6-5-7-9-22/h5-13,23,26,38H,14-21H2,1-4H3,(H,31,37)(H,32,36)
InChIKeyVHGRPQZJYNLTCR-UHFFFAOYSA-N
XLogP2.96
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.75
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate (CID 57023264) is tert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate is COc1ccc(S(=O)(=O)N(CCC(=O)N2CCC(CNC(=O)OC(C)(C)C)CC2)C(Cc2ccccc2)C(=O)NO)cc1.
What is the InChIKey of tert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is VHGRPQZJYNLTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O8S/c1-30(2,3)42-29(37)31-21-23-14-17-33(18-15-23)27(35)16-19-34(43(39,40)25-12-10-24(41-4)11-13-25)26(28(36)32-38)20-22-8-6-5-7-9-22/h5-13,23,26,38H,14-21H2,1-4H3,(H,31,37)(H,32,36).
What are the key properties of tert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 618.75 g/mol, XLogP of 2.96, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 57023264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).