[(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate

C29H39N5O5S — CID 58981732

IUPAC[(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C)cc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIInChI=1S/C29H39N5O5S/c1-6-7-10-24(25(35)19-31-40(37,38)27-11-8-9-17-30-27)32-28(36)39-26(29(3,4)5)20-34-18-16-23(33-34)22-14-12-21(2)13-15-22/h8-9,11-18,24,26,31H,6-7,10,19-20H2,1-5H3,(H,32,36)/t24-,26+/m0/s1
InChIKeyVFPDTUKJVRMWBI-AZGAKELHSA-N
MW569.73 g/mol
LogP4.50
Rot. Bonds13

About [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate

[(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate (PubChem CID 58981732) has the molecular formula C29H39N5O5S and a molecular weight of 569.73 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate
PubChem CID58981732
Molecular FormulaC29H39N5O5S
Molecular Weight569.73 g/mol
Exact Mass569.27
IUPAC Name[(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C)cc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIInChI=1S/C29H39N5O5S/c1-6-7-10-24(25(35)19-31-40(37,38)27-11-8-9-17-30-27)32-28(36)39-26(29(3,4)5)20-34-18-16-23(33-34)22-14-12-21(2)13-15-22/h8-9,11-18,24,26,31H,6-7,10,19-20H2,1-5H3,(H,32,36)/t24-,26+/m0/s1
InChIKeyVFPDTUKJVRMWBI-AZGAKELHSA-N
XLogP4.50
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.73
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?
The IUPAC name of [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate (CID 58981732) is [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate.
What is the SMILES notation for [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?
The canonical SMILES for [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C)cc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1.
What is the InChIKey of [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?
The InChIKey is VFPDTUKJVRMWBI-AZGAKELHSA-N. The full InChI is InChI=1S/C29H39N5O5S/c1-6-7-10-24(25(35)19-31-40(37,38)27-11-8-9-17-30-27)32-28(36)39-26(29(3,4)5)20-34-18-16-23(33-34)22-14-12-21(2)13-15-22/h8-9,11-18,24,26,31H,6-7,10,19-20H2,1-5H3,(H,32,36)/t24-,26+/m0/s1.
What are the key properties of [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate?
[(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate has a molecular weight of 569.73 g/mol, XLogP of 4.50, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-dimethyl-1-[3-(4-methylphenyl)pyrazol-1-yl]butan-2-yl] N-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 58981732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).