(3S)-3-[[5-(dipropylcarbamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid

C25H30FN3O5S — CID 23645261

IUPAC(3S)-3-[[5-(dipropylcarbamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
SMILESCCCN(CCC)C(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1
InChIInChI=1S/C25H30FN3O5S/c1-3-9-29(10-4-2)25(34)19-11-18(13-27-14-19)24(33)28-21(12-23(31)32)22(30)16-35-15-17-5-7-20(26)8-6-17/h5-8,11,13-14,21H,3-4,9-10,12,15-16H2,1-2H3,(H,28,33)(H,31,32)/t21-/m0/s1
InChIKeyRTQSHDDOUVVUPT-NRFANRHFSA-N
MW503.60 g/mol
LogP3.56
Rot. Bonds14

About (3S)-3-[[5-(dipropylcarbamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid

(3S)-3-[[5-(dipropylcarbamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid (PubChem CID 23645261) has the molecular formula C25H30FN3O5S and a molecular weight of 503.60 g/mol. Its IUPAC name is (3S)-3-[[5-(dipropylcarbamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-(dipropylcarbamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
PubChem CID23645261
Molecular FormulaC25H30FN3O5S
Molecular Weight503.60 g/mol
Exact Mass503.19
IUPAC Name(3S)-3-[[5-(dipropylcarbamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
SMILESCCCN(CCC)C(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1
InChIInChI=1S/C25H30FN3O5S/c1-3-9-29(10-4-2)25(34)19-11-18(13-27-14-19)24(33)28-21(12-23(31)32)22(30)16-35-15-17-5-7-20(26)8-6-17/h5-8,11,13-14,21H,3-4,9-10,12,15-16H2,1-2H3,(H,28,33)(H,31,32)/t21-/m0/s1
InChIKeyRTQSHDDOUVVUPT-NRFANRHFSA-N
XLogP3.56
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[5-(dipropylcarbamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid with MolForge

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Related Compounds

(3S)-3-[[5-(dipropylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
CID 23645265
3-N-(2,4-difluorophenyl)-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 109107640
3-N-[2-(2-fluorophenyl)ethyl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 109106315
3-N-pentyl-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 109107218
3-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 90756880
3-N-(3-methoxypropyl)-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 109103626
3-N-(3-methylphenyl)-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 109107576
3-N-[(2-methoxyphenyl)methyl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 109105740
3-N-(furan-2-ylmethyl)-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 109104880
3-N-[1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 90812291
5-(butylamino)-N,N-dipropylpyridine-3-carboxamide
CID 109224616
5-[benzyl(propan-2-yl)amino]-N,N-dipropylpyridine-3-carboxamide
CID 109239734

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(dipropylcarbamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[5-(dipropylcarbamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid (CID 23645261) is (3S)-3-[[5-(dipropylcarbamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[5-(dipropylcarbamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[5-(dipropylcarbamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid is CCCN(CCC)C(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1.
What is the InChIKey of (3S)-3-[[5-(dipropylcarbamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The InChIKey is RTQSHDDOUVVUPT-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30FN3O5S/c1-3-9-29(10-4-2)25(34)19-11-18(13-27-14-19)24(33)28-21(12-23(31)32)22(30)16-35-15-17-5-7-20(26)8-6-17/h5-8,11,13-14,21H,3-4,9-10,12,15-16H2,1-2H3,(H,28,33)(H,31,32)/t21-/m0/s1.
What are the key properties of (3S)-3-[[5-(dipropylcarbamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
(3S)-3-[[5-(dipropylcarbamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid has a molecular weight of 503.60 g/mol, XLogP of 3.56, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(dipropylcarbamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid is sourced from PubChem (CID 23645261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).