(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C24H30N4O6S — CID 23636502

IUPAC(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCc1cc(C)cc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C24H30N4O6S/c1-16-11-17(2)13-19(12-16)35(33,34)28-10-6-9-21(28)22(29)27-20(23(30)31)15-26-24(32)25-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,20-21H,6,9-10,14-15H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)/t20-,21-/m0/s1
InChIKeyACPGEFYNFSMQSQ-SFTDATJTSA-N
MW502.59 g/mol
LogP1.53
Rot. Bonds9

About (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23636502) has the molecular formula C24H30N4O6S and a molecular weight of 502.59 g/mol. Its IUPAC name is (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID23636502
Molecular FormulaC24H30N4O6S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC Name(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCc1cc(C)cc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C24H30N4O6S/c1-16-11-17(2)13-19(12-16)35(33,34)28-10-6-9-21(28)22(29)27-20(23(30)31)15-26-24(32)25-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,20-21H,6,9-10,14-15H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)/t20-,21-/m0/s1
InChIKeyACPGEFYNFSMQSQ-SFTDATJTSA-N
XLogP1.53
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 23636502) is (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is Cc1cc(C)cc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)c1.
What is the InChIKey of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is ACPGEFYNFSMQSQ-SFTDATJTSA-N. The full InChI is InChI=1S/C24H30N4O6S/c1-16-11-17(2)13-19(12-16)35(33,34)28-10-6-9-21(28)22(29)27-20(23(30)31)15-26-24(32)25-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,20-21H,6,9-10,14-15H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)/t20-,21-/m0/s1.
What are the key properties of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 502.59 g/mol, XLogP of 1.53, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23636502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).