(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]-(5-thiophen-2-ylthiophene-2-carbonyl)amino]-5-oxopentanoic acid

C24H25FN2O4S2 — CID 90891199

IUPAC(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]-(5-thiophen-2-ylthiophene-2-carbonyl)amino]-5-oxopentanoic acid
SMILESCC(C)(Cc1ccc(F)cc1)N(C(=O)c1ccc(-c2cccs2)s1)[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C24H25FN2O4S2/c1-24(2,14-15-5-7-16(25)8-6-15)27(17(23(30)31)9-12-21(26)28)22(29)20-11-10-19(33-20)18-4-3-13-32-18/h3-8,10-11,13,17H,9,12,14H2,1-2H3,(H2,26,28)(H,30,31)/t17-/m0/s1
InChIKeyNIINYPGPNTYOCO-KRWDZBQOSA-N
MW488.61 g/mol
LogP4.80
Rot. Bonds10

About (2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]-(5-thiophen-2-ylthiophene-2-carbonyl)amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]-(5-thiophen-2-ylthiophene-2-carbonyl)amino]-5-oxopentanoic acid (PubChem CID 90891199) has the molecular formula C24H25FN2O4S2 and a molecular weight of 488.61 g/mol. Its IUPAC name is (2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]-(5-thiophen-2-ylthiophene-2-carbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]-(5-thiophen-2-ylthiophene-2-carbonyl)amino]-5-oxopentanoic acid
PubChem CID90891199
Molecular FormulaC24H25FN2O4S2
Molecular Weight488.61 g/mol
Exact Mass488.12
IUPAC Name(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]-(5-thiophen-2-ylthiophene-2-carbonyl)amino]-5-oxopentanoic acid
SMILESCC(C)(Cc1ccc(F)cc1)N(C(=O)c1ccc(-c2cccs2)s1)[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C24H25FN2O4S2/c1-24(2,14-15-5-7-16(25)8-6-15)27(17(23(30)31)9-12-21(26)28)22(29)20-11-10-19(33-20)18-4-3-13-32-18/h3-8,10-11,13,17H,9,12,14H2,1-2H3,(H2,26,28)(H,30,31)/t17-/m0/s1
InChIKeyNIINYPGPNTYOCO-KRWDZBQOSA-N
XLogP4.80
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]-(5-thiophen-2-ylthiophene-2-carbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]-(5-thiophen-2-ylthiophene-2-carbonyl)amino]-5-oxopentanoic acid (CID 90891199) is (2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]-(5-thiophen-2-ylthiophene-2-carbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]-(5-thiophen-2-ylthiophene-2-carbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]-(5-thiophen-2-ylthiophene-2-carbonyl)amino]-5-oxopentanoic acid is CC(C)(Cc1ccc(F)cc1)N(C(=O)c1ccc(-c2cccs2)s1)[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]-(5-thiophen-2-ylthiophene-2-carbonyl)amino]-5-oxopentanoic acid?
The InChIKey is NIINYPGPNTYOCO-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25FN2O4S2/c1-24(2,14-15-5-7-16(25)8-6-15)27(17(23(30)31)9-12-21(26)28)22(29)20-11-10-19(33-20)18-4-3-13-32-18/h3-8,10-11,13,17H,9,12,14H2,1-2H3,(H2,26,28)(H,30,31)/t17-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]-(5-thiophen-2-ylthiophene-2-carbonyl)amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]-(5-thiophen-2-ylthiophene-2-carbonyl)amino]-5-oxopentanoic acid has a molecular weight of 488.61 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]-(5-thiophen-2-ylthiophene-2-carbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 90891199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).