(3S)-3-[[5-[ethyl(propan-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid

C24H28FN3O5S — CID 23645262

IUPAC(3S)-3-[[5-[ethyl(propan-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
SMILESCCN(C(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1)C(C)C
InChIInChI=1S/C24H28FN3O5S/c1-4-28(15(2)3)24(33)18-9-17(11-26-12-18)23(32)27-20(10-22(30)31)21(29)14-34-13-16-5-7-19(25)8-6-16/h5-9,11-12,15,20H,4,10,13-14H2,1-3H3,(H,27,32)(H,30,31)/t20-/m0/s1
InChIKeyMXVOFFJFKCZJSA-FQEVSTJZSA-N
MW489.57 g/mol
LogP3.17
Rot. Bonds12

About (3S)-3-[[5-[ethyl(propan-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid

(3S)-3-[[5-[ethyl(propan-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid (PubChem CID 23645262) has the molecular formula C24H28FN3O5S and a molecular weight of 489.57 g/mol. Its IUPAC name is (3S)-3-[[5-[ethyl(propan-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-[ethyl(propan-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
PubChem CID23645262
Molecular FormulaC24H28FN3O5S
Molecular Weight489.57 g/mol
Exact Mass489.17
IUPAC Name(3S)-3-[[5-[ethyl(propan-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
SMILESCCN(C(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1)C(C)C
InChIInChI=1S/C24H28FN3O5S/c1-4-28(15(2)3)24(33)18-9-17(11-26-12-18)23(32)27-20(10-22(30)31)21(29)14-34-13-16-5-7-19(25)8-6-16/h5-9,11-12,15,20H,4,10,13-14H2,1-3H3,(H,27,32)(H,30,31)/t20-/m0/s1
InChIKeyMXVOFFJFKCZJSA-FQEVSTJZSA-N
XLogP3.17
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[ethyl(propan-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[5-[ethyl(propan-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid (CID 23645262) is (3S)-3-[[5-[ethyl(propan-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[5-[ethyl(propan-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[5-[ethyl(propan-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid is CCN(C(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1)C(C)C.
What is the InChIKey of (3S)-3-[[5-[ethyl(propan-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The InChIKey is MXVOFFJFKCZJSA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28FN3O5S/c1-4-28(15(2)3)24(33)18-9-17(11-26-12-18)23(32)27-20(10-22(30)31)21(29)14-34-13-16-5-7-19(25)8-6-16/h5-9,11-12,15,20H,4,10,13-14H2,1-3H3,(H,27,32)(H,30,31)/t20-/m0/s1.
What are the key properties of (3S)-3-[[5-[ethyl(propan-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
(3S)-3-[[5-[ethyl(propan-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid has a molecular weight of 489.57 g/mol, XLogP of 3.17, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[ethyl(propan-2-yl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid is sourced from PubChem (CID 23645262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).