4-[(2S)-3-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid

C28H33N5O5S — CID 155633803

IUPAC4-[(2S)-3-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid
SMILESCN[C@@H](C)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N1CCCC1c1cncc(Cc2ccccc2)n1
InChIInChI=1S/C28H33N5O5S/c1-19(29-2)27(34)32-24(16-21-10-12-23(13-11-21)39(36,37)38)28(35)33-14-6-9-26(33)25-18-30-17-22(31-25)15-20-7-4-3-5-8-20/h3-5,7-8,10-13,17-19,24,26,29H,6,9,14-16H2,1-2H3,(H,32,34)(H,36,37,38)/t19-,24-,26?/m0/s1
InChIKeyBSKILDRWLGURMA-MXNUGYDDSA-N
MW551.67 g/mol
LogP2.31
Rot. Bonds10

About 4-[(2S)-3-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid

4-[(2S)-3-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid (PubChem CID 155633803) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is 4-[(2S)-3-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2S)-3-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid
PubChem CID155633803
Molecular FormulaC28H33N5O5S
Molecular Weight551.67 g/mol
Exact Mass551.22
IUPAC Name4-[(2S)-3-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid
SMILESCN[C@@H](C)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N1CCCC1c1cncc(Cc2ccccc2)n1
InChIInChI=1S/C28H33N5O5S/c1-19(29-2)27(34)32-24(16-21-10-12-23(13-11-21)39(36,37)38)28(35)33-14-6-9-26(33)25-18-30-17-22(31-25)15-20-7-4-3-5-8-20/h3-5,7-8,10-13,17-19,24,26,29H,6,9,14-16H2,1-2H3,(H,32,34)(H,36,37,38)/t19-,24-,26?/m0/s1
InChIKeyBSKILDRWLGURMA-MXNUGYDDSA-N
XLogP2.31
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid?
The IUPAC name of 4-[(2S)-3-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid (CID 155633803) is 4-[(2S)-3-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(2S)-3-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid?
The canonical SMILES for 4-[(2S)-3-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid is CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N1CCCC1c1cncc(Cc2ccccc2)n1.
What is the InChIKey of 4-[(2S)-3-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid?
The InChIKey is BSKILDRWLGURMA-MXNUGYDDSA-N. The full InChI is InChI=1S/C28H33N5O5S/c1-19(29-2)27(34)32-24(16-21-10-12-23(13-11-21)39(36,37)38)28(35)33-14-6-9-26(33)25-18-30-17-22(31-25)15-20-7-4-3-5-8-20/h3-5,7-8,10-13,17-19,24,26,29H,6,9,14-16H2,1-2H3,(H,32,34)(H,36,37,38)/t19-,24-,26?/m0/s1.
What are the key properties of 4-[(2S)-3-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid?
4-[(2S)-3-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid has a molecular weight of 551.67 g/mol, XLogP of 2.31, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid is sourced from PubChem (CID 155633803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).