(2S)-2-[[(2S,4R)-4-amino-1-(4,5-dichlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid

C17H18Cl2N4O5S2 — CID 139912594

IUPAC(2S)-2-[[(2S,4R)-4-amino-1-(4,5-dichlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid
SMILESN[C@@H]1C[C@@H](C(=O)N[C@@H](Cc2ccncc2)C(=O)O)N(S(=O)(=O)c2cc(Cl)c(Cl)s2)C1
InChIInChI=1S/C17H18Cl2N4O5S2/c18-11-7-14(29-15(11)19)30(27,28)23-8-10(20)6-13(23)16(24)22-12(17(25)26)5-9-1-3-21-4-2-9/h1-4,7,10,12-13H,5-6,8,20H2,(H,22,24)(H,25,26)/t10-,12+,13+/m1/s1
InChIKeyHXLIWSQPKWKCBV-WXHSDQCUSA-N
MW493.39 g/mol
LogP1.35
Rot. Bonds7

About (2S)-2-[[(2S,4R)-4-amino-1-(4,5-dichlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid

(2S)-2-[[(2S,4R)-4-amino-1-(4,5-dichlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid (PubChem CID 139912594) has the molecular formula C17H18Cl2N4O5S2 and a molecular weight of 493.39 g/mol. Its IUPAC name is (2S)-2-[[(2S,4R)-4-amino-1-(4,5-dichlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,4R)-4-amino-1-(4,5-dichlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid
PubChem CID139912594
Molecular FormulaC17H18Cl2N4O5S2
Molecular Weight493.39 g/mol
Exact Mass492.01
IUPAC Name(2S)-2-[[(2S,4R)-4-amino-1-(4,5-dichlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid
SMILESN[C@@H]1C[C@@H](C(=O)N[C@@H](Cc2ccncc2)C(=O)O)N(S(=O)(=O)c2cc(Cl)c(Cl)s2)C1
InChIInChI=1S/C17H18Cl2N4O5S2/c18-11-7-14(29-15(11)19)30(27,28)23-8-10(20)6-13(23)16(24)22-12(17(25)26)5-9-1-3-21-4-2-9/h1-4,7,10,12-13H,5-6,8,20H2,(H,22,24)(H,25,26)/t10-,12+,13+/m1/s1
InChIKeyHXLIWSQPKWKCBV-WXHSDQCUSA-N
XLogP1.35
TPSA142.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,4R)-4-amino-1-(4,5-dichlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S,4R)-4-amino-1-(4,5-dichlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid (CID 139912594) is (2S)-2-[[(2S,4R)-4-amino-1-(4,5-dichlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,4R)-4-amino-1-(4,5-dichlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S,4R)-4-amino-1-(4,5-dichlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid is N[C@@H]1C[C@@H](C(=O)N[C@@H](Cc2ccncc2)C(=O)O)N(S(=O)(=O)c2cc(Cl)c(Cl)s2)C1.
What is the InChIKey of (2S)-2-[[(2S,4R)-4-amino-1-(4,5-dichlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid?
The InChIKey is HXLIWSQPKWKCBV-WXHSDQCUSA-N. The full InChI is InChI=1S/C17H18Cl2N4O5S2/c18-11-7-14(29-15(11)19)30(27,28)23-8-10(20)6-13(23)16(24)22-12(17(25)26)5-9-1-3-21-4-2-9/h1-4,7,10,12-13H,5-6,8,20H2,(H,22,24)(H,25,26)/t10-,12+,13+/m1/s1.
What are the key properties of (2S)-2-[[(2S,4R)-4-amino-1-(4,5-dichlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid?
(2S)-2-[[(2S,4R)-4-amino-1-(4,5-dichlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid has a molecular weight of 493.39 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,4R)-4-amino-1-(4,5-dichlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid is sourced from PubChem (CID 139912594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).