2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid

C27H35N3O6S — CID 18338238

IUPAC2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC(Cc2ccc(OC3CCN(C)CC3)cc2)C(=O)O)cc1
InChIInChI=1S/C27H35N3O6S/c1-19-5-11-23(12-6-19)37(34,35)30-15-3-4-25(30)26(31)28-24(27(32)33)18-20-7-9-21(10-8-20)36-22-13-16-29(2)17-14-22/h5-12,22,24-25H,3-4,13-18H2,1-2H3,(H,28,31)(H,32,33)/t24?,25-/m0/s1
InChIKeyGNUCHYJCAQCZII-BBMPLOMVSA-N
MW529.66 g/mol
LogP2.43
Rot. Bonds9

About 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid

2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid (PubChem CID 18338238) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
PubChem CID18338238
Molecular FormulaC27H35N3O6S
Molecular Weight529.66 g/mol
Exact Mass529.22
IUPAC Name2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC(Cc2ccc(OC3CCN(C)CC3)cc2)C(=O)O)cc1
InChIInChI=1S/C27H35N3O6S/c1-19-5-11-23(12-6-19)37(34,35)30-15-3-4-25(30)26(31)28-24(27(32)33)18-20-7-9-21(10-8-20)36-22-13-16-29(2)17-14-22/h5-12,22,24-25H,3-4,13-18H2,1-2H3,(H,28,31)(H,32,33)/t24?,25-/m0/s1
InChIKeyGNUCHYJCAQCZII-BBMPLOMVSA-N
XLogP2.43
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661
(2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 70054498
2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid
CID 54558622
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid
CID 70052548
[4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
CID 10349008
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 10077612
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901105
tert-butyl (2S)-2-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazin-1-yl)phenyl]propanoate
CID 22901219
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 22901170
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10301396

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid?
The IUPAC name of 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid (CID 18338238) is 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid.
What is the SMILES notation for 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid?
The canonical SMILES for 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC(Cc2ccc(OC3CCN(C)CC3)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid?
The InChIKey is GNUCHYJCAQCZII-BBMPLOMVSA-N. The full InChI is InChI=1S/C27H35N3O6S/c1-19-5-11-23(12-6-19)37(34,35)30-15-3-4-25(30)26(31)28-24(27(32)33)18-20-7-9-21(10-8-20)36-22-13-16-29(2)17-14-22/h5-12,22,24-25H,3-4,13-18H2,1-2H3,(H,28,31)(H,32,33)/t24?,25-/m0/s1.
What are the key properties of 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid?
2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid has a molecular weight of 529.66 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid is sourced from PubChem (CID 18338238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).