(2S)-2-[benzyl-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C25H28N4O5S — CID 18714258

IUPAC(2S)-2-[benzyl-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(Cc2ccccc2)[C@@H](Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C25H28N4O5S/c1-18-9-11-21(12-10-18)35(33,34)29-13-5-8-22(29)24(30)28(16-19-6-3-2-4-7-19)23(25(31)32)14-20-15-26-17-27-20/h2-4,6-7,9-12,15,17,22-23H,5,8,13-14,16H2,1H3,(H,26,27)(H,31,32)/t22-,23-/m0/s1
InChIKeyJOECZMDSZZDKLW-GOTSBHOMSA-N
MW496.59 g/mol
LogP2.60
Rot. Bonds9

About (2S)-2-[benzyl-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[benzyl-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18714258) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is (2S)-2-[benzyl-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID18714258
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name(2S)-2-[benzyl-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(Cc2ccccc2)[C@@H](Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C25H28N4O5S/c1-18-9-11-21(12-10-18)35(33,34)29-13-5-8-22(29)24(30)28(16-19-6-3-2-4-7-19)23(25(31)32)14-20-15-26-17-27-20/h2-4,6-7,9-12,15,17,22-23H,5,8,13-14,16H2,1H3,(H,26,27)(H,31,32)/t22-,23-/m0/s1
InChIKeyJOECZMDSZZDKLW-GOTSBHOMSA-N
XLogP2.60
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[benzyl-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18714258) is (2S)-2-[benzyl-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[benzyl-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[benzyl-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(Cc2ccccc2)[C@@H](Cc2cnc[nH]2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[benzyl-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is JOECZMDSZZDKLW-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-18-9-11-21(12-10-18)35(33,34)29-13-5-8-22(29)24(30)28(16-19-6-3-2-4-7-19)23(25(31)32)14-20-15-26-17-27-20/h2-4,6-7,9-12,15,17,22-23H,5,8,13-14,16H2,1H3,(H,26,27)(H,31,32)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[benzyl-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 496.59 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18714258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).