tert-butyl (2S)-1-[5-benzamido-6-(methanesulfonamido)-4-oxohexanoyl]pyrrolidine-2-carboxylate

C23H33N3O7S — CID 70543454

IUPACtert-butyl (2S)-1-[5-benzamido-6-(methanesulfonamido)-4-oxohexanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(CNS(C)(=O)=O)NC(=O)c1ccccc1
InChIInChI=1S/C23H33N3O7S/c1-23(2,3)33-22(30)18-11-8-14-26(18)20(28)13-12-19(27)17(15-24-34(4,31)32)25-21(29)16-9-6-5-7-10-16/h5-7,9-10,17-18,24H,8,11-15H2,1-4H3,(H,25,29)/t17?,18-/m0/s1
InChIKeyLQUVNTJLLLHYPX-ZVAWYAOSSA-N
MW495.60 g/mol
LogP1.02
Rot. Bonds10

About tert-butyl (2S)-1-[5-benzamido-6-(methanesulfonamido)-4-oxohexanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[5-benzamido-6-(methanesulfonamido)-4-oxohexanoyl]pyrrolidine-2-carboxylate (PubChem CID 70543454) has the molecular formula C23H33N3O7S and a molecular weight of 495.60 g/mol. Its IUPAC name is tert-butyl (2S)-1-[5-benzamido-6-(methanesulfonamido)-4-oxohexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[5-benzamido-6-(methanesulfonamido)-4-oxohexanoyl]pyrrolidine-2-carboxylate
PubChem CID70543454
Molecular FormulaC23H33N3O7S
Molecular Weight495.60 g/mol
Exact Mass495.20
IUPAC Nametert-butyl (2S)-1-[5-benzamido-6-(methanesulfonamido)-4-oxohexanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(CNS(C)(=O)=O)NC(=O)c1ccccc1
InChIInChI=1S/C23H33N3O7S/c1-23(2,3)33-22(30)18-11-8-14-26(18)20(28)13-12-19(27)17(15-24-34(4,31)32)25-21(29)16-9-6-5-7-10-16/h5-7,9-10,17-18,24H,8,11-15H2,1-4H3,(H,25,29)/t17?,18-/m0/s1
InChIKeyLQUVNTJLLLHYPX-ZVAWYAOSSA-N
XLogP1.02
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate
CID 70543344
thiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate
CID 70519767
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
tert-butyl (2S)-1-[3-[(1-benzamido-3-methylbutyl)-methyl-phenylsilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 101185925
tert-butyl (2S)-1-[3-[(1-benzamido-3-methylbutyl)-diphenylsilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 15349855
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
benzoyl (2S)-1-[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 10578835
tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 81003896
tert-butyl N-[3-[(2S)-2-benzoylpyrrolidin-1-yl]-3-oxopropyl]carbamate
CID 126819441
tert-butyl 1-(phenylcarbamoyl)piperidine-2-carboxylate
CID 173109940

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[5-benzamido-6-(methanesulfonamido)-4-oxohexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[5-benzamido-6-(methanesulfonamido)-4-oxohexanoyl]pyrrolidine-2-carboxylate (CID 70543454) is tert-butyl (2S)-1-[5-benzamido-6-(methanesulfonamido)-4-oxohexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[5-benzamido-6-(methanesulfonamido)-4-oxohexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[5-benzamido-6-(methanesulfonamido)-4-oxohexanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(CNS(C)(=O)=O)NC(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-1-[5-benzamido-6-(methanesulfonamido)-4-oxohexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is LQUVNTJLLLHYPX-ZVAWYAOSSA-N. The full InChI is InChI=1S/C23H33N3O7S/c1-23(2,3)33-22(30)18-11-8-14-26(18)20(28)13-12-19(27)17(15-24-34(4,31)32)25-21(29)16-9-6-5-7-10-16/h5-7,9-10,17-18,24H,8,11-15H2,1-4H3,(H,25,29)/t17?,18-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[5-benzamido-6-(methanesulfonamido)-4-oxohexanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[5-benzamido-6-(methanesulfonamido)-4-oxohexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 1.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[5-benzamido-6-(methanesulfonamido)-4-oxohexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70543454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).