(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C28H30N4O6S — CID 23636256

IUPAC(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C28H30N4O6S/c33-26(31-24(27(34)35)19-30-28(36)29-18-20-8-3-1-4-9-20)25-12-7-17-32(25)39(37,38)23-15-13-22(14-16-23)21-10-5-2-6-11-21/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,31,33)(H,34,35)(H2,29,30,36)/t24-,25-/m0/s1
InChIKeyXYOGSQQPCCUMRQ-DQEYMECFSA-N
MW550.64 g/mol
LogP2.58
Rot. Bonds10

About (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23636256) has the molecular formula C28H30N4O6S and a molecular weight of 550.64 g/mol. Its IUPAC name is (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID23636256
Molecular FormulaC28H30N4O6S
Molecular Weight550.64 g/mol
Exact Mass550.19
IUPAC Name(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C28H30N4O6S/c33-26(31-24(27(34)35)19-30-28(36)29-18-20-8-3-1-4-9-20)25-12-7-17-32(25)39(37,38)23-15-13-22(14-16-23)21-10-5-2-6-11-21/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,31,33)(H,34,35)(H2,29,30,36)/t24-,25-/m0/s1
InChIKeyXYOGSQQPCCUMRQ-DQEYMECFSA-N
XLogP2.58
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

prolyl-2,3-diaminopropionic acid (DAP) scaffold, 21
CID 23634656
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 26
CID 23634658
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 30
CID 23634660
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 32
CID 23634772
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 20
CID 23636253
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 22
CID 23636254
(2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-(naphthalene-2-sulfonyl)pyrrolidin-2-yl]formamido}propanoic acid
CID 23636255
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 27
CID 23636382
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 31
CID 23636384
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 19
CID 23636502
(2S)-6-(dibenzylcarbamoylamino)-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513417
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 29
CID 23636383

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 23636256) is (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is XYOGSQQPCCUMRQ-DQEYMECFSA-N. The full InChI is InChI=1S/C28H30N4O6S/c33-26(31-24(27(34)35)19-30-28(36)29-18-20-8-3-1-4-9-20)25-12-7-17-32(25)39(37,38)23-15-13-22(14-16-23)21-10-5-2-6-11-21/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,31,33)(H,34,35)(H2,29,30,36)/t24-,25-/m0/s1.
What are the key properties of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 550.64 g/mol, XLogP of 2.58, 10 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-(4-phenylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23636256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).