(2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

C21H29N3O6S — CID 5389859

IUPAC(2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)O)CC2)cc1
InChIInChI=1S/C21H29N3O6S/c1-14-5-7-17(8-6-14)31(29,30)22-15(2)19(25)23-12-9-16(10-13-23)20(26)24-11-3-4-18(24)21(27)28/h5-8,15-16,18,22H,3-4,9-13H2,1-2H3,(H,27,28)/t15-,18-/m0/s1
InChIKeyJBVYQRVULSHIBU-YJBOKZPZSA-N
MW451.55 g/mol
LogP0.98
Rot. Bonds6

About (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 5389859) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID5389859
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Name(2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)O)CC2)cc1
InChIInChI=1S/C21H29N3O6S/c1-14-5-7-17(8-6-14)31(29,30)22-15(2)19(25)23-12-9-16(10-13-23)20(26)24-11-3-4-18(24)21(27)28/h5-8,15-16,18,22H,3-4,9-13H2,1-2H3,(H,27,28)/t15-,18-/m0/s1
InChIKeyJBVYQRVULSHIBU-YJBOKZPZSA-N
XLogP0.98
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 5389859) is (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)O)CC2)cc1.
What is the InChIKey of (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JBVYQRVULSHIBU-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-14-5-7-17(8-6-14)31(29,30)22-15(2)19(25)23-12-9-16(10-13-23)20(26)24-11-3-4-18(24)21(27)28/h5-8,15-16,18,22H,3-4,9-13H2,1-2H3,(H,27,28)/t15-,18-/m0/s1.
What are the key properties of (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 451.55 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5389859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).