tert-butyl N-[[1-[3-[(5-amino-4-hydroxy-3,3-dimethyl-5-oxopentyl)-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate

C28H46N4O8S — CID 67575768

IUPACtert-butyl N-[[1-[3-[(5-amino-4-hydroxy-3,3-dimethyl-5-oxopentyl)-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CCC(=O)N2CCC(CNC(=O)OC(C)(C)C)CC2)CCC(C)(C)C(O)C(N)=O)cc1
InChIInChI=1S/C28H46N4O8S/c1-27(2,3)40-26(36)30-19-20-11-15-31(16-12-20)23(33)13-17-32(18-14-28(4,5)24(34)25(29)35)41(37,38)22-9-7-21(39-6)8-10-22/h7-10,20,24,34H,11-19H2,1-6H3,(H2,29,35)(H,30,36)
InChIKeyOYKPNULKUKMNIK-UHFFFAOYSA-N
MW598.76 g/mol
LogP2.10
Rot. Bonds13

About tert-butyl N-[[1-[3-[(5-amino-4-hydroxy-3,3-dimethyl-5-oxopentyl)-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[3-[(5-amino-4-hydroxy-3,3-dimethyl-5-oxopentyl)-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate (PubChem CID 67575768) has the molecular formula C28H46N4O8S and a molecular weight of 598.76 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-[(5-amino-4-hydroxy-3,3-dimethyl-5-oxopentyl)-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[3-[(5-amino-4-hydroxy-3,3-dimethyl-5-oxopentyl)-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate
PubChem CID67575768
Molecular FormulaC28H46N4O8S
Molecular Weight598.76 g/mol
Exact Mass598.30
IUPAC Nametert-butyl N-[[1-[3-[(5-amino-4-hydroxy-3,3-dimethyl-5-oxopentyl)-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CCC(=O)N2CCC(CNC(=O)OC(C)(C)C)CC2)CCC(C)(C)C(O)C(N)=O)cc1
InChIInChI=1S/C28H46N4O8S/c1-27(2,3)40-26(36)30-19-20-11-15-31(16-12-20)23(33)13-17-32(18-14-28(4,5)24(34)25(29)35)41(37,38)22-9-7-21(39-6)8-10-22/h7-10,20,24,34H,11-19H2,1-6H3,(H2,29,35)(H,30,36)
InChIKeyOYKPNULKUKMNIK-UHFFFAOYSA-N
XLogP2.10
TPSA168.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.76
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[1-[3-[(5-amino-4-hydroxy-3,3-dimethyl-5-oxopentyl)-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate with MolForge

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Related Compounds

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CID 57181809
tert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate
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tert-butyl N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]methyl]carbamate
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tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate
CID 23553541
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tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916612
tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543093
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-[(5-amino-4-hydroxy-3,3-dimethyl-5-oxopentyl)-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[3-[(5-amino-4-hydroxy-3,3-dimethyl-5-oxopentyl)-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate (CID 67575768) is tert-butyl N-[[1-[3-[(5-amino-4-hydroxy-3,3-dimethyl-5-oxopentyl)-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[3-[(5-amino-4-hydroxy-3,3-dimethyl-5-oxopentyl)-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[3-[(5-amino-4-hydroxy-3,3-dimethyl-5-oxopentyl)-(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)CCC(C)(C)C(O)C(N)=O)cc1.
What is the InChIKey of tert-butyl N-[[1-[3-[(5-amino-4-hydroxy-3,3-dimethyl-5-oxopentyl)-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is OYKPNULKUKMNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O8S/c1-27(2,3)40-26(36)30-19-20-11-15-31(16-12-20)23(33)13-17-32(18-14-28(4,5)24(34)25(29)35)41(37,38)22-9-7-21(39-6)8-10-22/h7-10,20,24,34H,11-19H2,1-6H3,(H2,29,35)(H,30,36).
What are the key properties of tert-butyl N-[[1-[3-[(5-amino-4-hydroxy-3,3-dimethyl-5-oxopentyl)-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[3-[(5-amino-4-hydroxy-3,3-dimethyl-5-oxopentyl)-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 598.76 g/mol, XLogP of 2.10, 13 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-[(5-amino-4-hydroxy-3,3-dimethyl-5-oxopentyl)-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 67575768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).