(2R)-2-[(4-benzoylpiperazine-1-carbonyl)oxy-[(2S)-pyrrolidine-2-carbonyl]amino]-2-(4-methylphenyl)sulfonyl-3-phenylpropanoic acid

C33H36N4O8S — CID 90723865

IUPAC(2R)-2-[(4-benzoylpiperazine-1-carbonyl)oxy-[(2S)-pyrrolidine-2-carbonyl]amino]-2-(4-methylphenyl)sulfonyl-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)[C@](Cc2ccccc2)(C(=O)O)N(OC(=O)N2CCN(C(=O)c3ccccc3)CC2)C(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C33H36N4O8S/c1-24-14-16-27(17-15-24)46(43,44)33(31(40)41,23-25-9-4-2-5-10-25)37(30(39)28-13-8-18-34-28)45-32(42)36-21-19-35(20-22-36)29(38)26-11-6-3-7-12-26/h2-7,9-12,14-17,28,34H,8,13,18-23H2,1H3,(H,40,41)/t28-,33+/m0/s1
InChIKeyWFWKITGCKZZWQO-QPQHGXMVSA-N
MW648.74 g/mol
LogP2.88
Rot. Bonds8

About (2R)-2-[(4-benzoylpiperazine-1-carbonyl)oxy-[(2S)-pyrrolidine-2-carbonyl]amino]-2-(4-methylphenyl)sulfonyl-3-phenylpropanoic acid

(2R)-2-[(4-benzoylpiperazine-1-carbonyl)oxy-[(2S)-pyrrolidine-2-carbonyl]amino]-2-(4-methylphenyl)sulfonyl-3-phenylpropanoic acid (PubChem CID 90723865) has the molecular formula C33H36N4O8S and a molecular weight of 648.74 g/mol. Its IUPAC name is (2R)-2-[(4-benzoylpiperazine-1-carbonyl)oxy-[(2S)-pyrrolidine-2-carbonyl]amino]-2-(4-methylphenyl)sulfonyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-benzoylpiperazine-1-carbonyl)oxy-[(2S)-pyrrolidine-2-carbonyl]amino]-2-(4-methylphenyl)sulfonyl-3-phenylpropanoic acid
PubChem CID90723865
Molecular FormulaC33H36N4O8S
Molecular Weight648.74 g/mol
Exact Mass648.23
IUPAC Name(2R)-2-[(4-benzoylpiperazine-1-carbonyl)oxy-[(2S)-pyrrolidine-2-carbonyl]amino]-2-(4-methylphenyl)sulfonyl-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)[C@](Cc2ccccc2)(C(=O)O)N(OC(=O)N2CCN(C(=O)c3ccccc3)CC2)C(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C33H36N4O8S/c1-24-14-16-27(17-15-24)46(43,44)33(31(40)41,23-25-9-4-2-5-10-25)37(30(39)28-13-8-18-34-28)45-32(42)36-21-19-35(20-22-36)29(38)26-11-6-3-7-12-26/h2-7,9-12,14-17,28,34H,8,13,18-23H2,1H3,(H,40,41)/t28-,33+/m0/s1
InChIKeyWFWKITGCKZZWQO-QPQHGXMVSA-N
XLogP2.88
TPSA153.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.74
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-benzoylpiperazine-1-carbonyl)oxy-[(2S)-pyrrolidine-2-carbonyl]amino]-2-(4-methylphenyl)sulfonyl-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(4-benzoylpiperazine-1-carbonyl)oxy-[(2S)-pyrrolidine-2-carbonyl]amino]-2-(4-methylphenyl)sulfonyl-3-phenylpropanoic acid (CID 90723865) is (2R)-2-[(4-benzoylpiperazine-1-carbonyl)oxy-[(2S)-pyrrolidine-2-carbonyl]amino]-2-(4-methylphenyl)sulfonyl-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(4-benzoylpiperazine-1-carbonyl)oxy-[(2S)-pyrrolidine-2-carbonyl]amino]-2-(4-methylphenyl)sulfonyl-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(4-benzoylpiperazine-1-carbonyl)oxy-[(2S)-pyrrolidine-2-carbonyl]amino]-2-(4-methylphenyl)sulfonyl-3-phenylpropanoic acid is Cc1ccc(S(=O)(=O)[C@](Cc2ccccc2)(C(=O)O)N(OC(=O)N2CCN(C(=O)c3ccccc3)CC2)C(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of (2R)-2-[(4-benzoylpiperazine-1-carbonyl)oxy-[(2S)-pyrrolidine-2-carbonyl]amino]-2-(4-methylphenyl)sulfonyl-3-phenylpropanoic acid?
The InChIKey is WFWKITGCKZZWQO-QPQHGXMVSA-N. The full InChI is InChI=1S/C33H36N4O8S/c1-24-14-16-27(17-15-24)46(43,44)33(31(40)41,23-25-9-4-2-5-10-25)37(30(39)28-13-8-18-34-28)45-32(42)36-21-19-35(20-22-36)29(38)26-11-6-3-7-12-26/h2-7,9-12,14-17,28,34H,8,13,18-23H2,1H3,(H,40,41)/t28-,33+/m0/s1.
What are the key properties of (2R)-2-[(4-benzoylpiperazine-1-carbonyl)oxy-[(2S)-pyrrolidine-2-carbonyl]amino]-2-(4-methylphenyl)sulfonyl-3-phenylpropanoic acid?
(2R)-2-[(4-benzoylpiperazine-1-carbonyl)oxy-[(2S)-pyrrolidine-2-carbonyl]amino]-2-(4-methylphenyl)sulfonyl-3-phenylpropanoic acid has a molecular weight of 648.74 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-benzoylpiperazine-1-carbonyl)oxy-[(2S)-pyrrolidine-2-carbonyl]amino]-2-(4-methylphenyl)sulfonyl-3-phenylpropanoic acid is sourced from PubChem (CID 90723865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).