methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoate

C33H41N5O6S — CID 10240216

IUPACmethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoate
SMILESCOC(=O)[C@H](CCC(=O)N1CCC(Cn2ccnc2-c2ccccc2)CC1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H41N5O6S/c1-24-10-12-27(13-11-24)45(42,43)38-19-6-9-29(38)32(40)35-28(33(41)44-2)14-15-30(39)36-20-16-25(17-21-36)23-37-22-18-34-31(37)26-7-4-3-5-8-26/h3-5,7-8,10-13,18,22,25,28-29H,6,9,14-17,19-21,23H2,1-2H3,(H,35,40)/t28-,29-/m0/s1
InChIKeyXUYKAEHXAZVMAI-VMPREFPWSA-N
MW635.79 g/mol
LogP3.39
Rot. Bonds11

About methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoate

methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoate (PubChem CID 10240216) has the molecular formula C33H41N5O6S and a molecular weight of 635.79 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoate
PubChem CID10240216
Molecular FormulaC33H41N5O6S
Molecular Weight635.79 g/mol
Exact Mass635.28
IUPAC Namemethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoate
SMILESCOC(=O)[C@H](CCC(=O)N1CCC(Cn2ccnc2-c2ccccc2)CC1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H41N5O6S/c1-24-10-12-27(13-11-24)45(42,43)38-19-6-9-29(38)32(40)35-28(33(41)44-2)14-15-30(39)36-20-16-25(17-21-36)23-37-22-18-34-31(37)26-7-4-3-5-8-26/h3-5,7-8,10-13,18,22,25,28-29H,6,9,14-17,19-21,23H2,1-2H3,(H,35,40)/t28-,29-/m0/s1
InChIKeyXUYKAEHXAZVMAI-VMPREFPWSA-N
XLogP3.39
TPSA130.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.79
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoate (CID 10240216) is methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoate is COC(=O)[C@H](CCC(=O)N1CCC(Cn2ccnc2-c2ccccc2)CC1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoate?
The InChIKey is XUYKAEHXAZVMAI-VMPREFPWSA-N. The full InChI is InChI=1S/C33H41N5O6S/c1-24-10-12-27(13-11-24)45(42,43)38-19-6-9-29(38)32(40)35-28(33(41)44-2)14-15-30(39)36-20-16-25(17-21-36)23-37-22-18-34-31(37)26-7-4-3-5-8-26/h3-5,7-8,10-13,18,22,25,28-29H,6,9,14-17,19-21,23H2,1-2H3,(H,35,40)/t28-,29-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoate?
methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoate has a molecular weight of 635.79 g/mol, XLogP of 3.39, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoate is sourced from PubChem (CID 10240216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).