(2R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methyl-N-[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide

C25H31FN4O6S — CID 59045865

IUPAC(2R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methyl-N-[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide
SMILESCC(C)C[C@@H](NC(=O)COc1ccc(F)cc1)C(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C25H31FN4O6S/c1-17(2)14-21(28-23(32)16-36-19-10-8-18(26)9-11-19)25(33)29-20-6-5-13-30(15-22(20)31)37(34,35)24-7-3-4-12-27-24/h3-4,7-12,17,20-21H,5-6,13-16H2,1-2H3,(H,28,32)(H,29,33)/t20-,21-/m1/s1
InChIKeyDJORAVRVYPXZCE-NHCUHLMSSA-N
MW534.61 g/mol
LogP1.67
Rot. Bonds10

About (2R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methyl-N-[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide

(2R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methyl-N-[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide (PubChem CID 59045865) has the molecular formula C25H31FN4O6S and a molecular weight of 534.61 g/mol. Its IUPAC name is (2R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methyl-N-[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methyl-N-[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide
PubChem CID59045865
Molecular FormulaC25H31FN4O6S
Molecular Weight534.61 g/mol
Exact Mass534.19
IUPAC Name(2R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methyl-N-[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide
SMILESCC(C)C[C@@H](NC(=O)COc1ccc(F)cc1)C(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C25H31FN4O6S/c1-17(2)14-21(28-23(32)16-36-19-10-8-18(26)9-11-19)25(33)29-20-6-5-13-30(15-22(20)31)37(34,35)24-7-3-4-12-27-24/h3-4,7-12,17,20-21H,5-6,13-16H2,1-2H3,(H,28,32)(H,29,33)/t20-,21-/m1/s1
InChIKeyDJORAVRVYPXZCE-NHCUHLMSSA-N
XLogP1.67
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methyl-N-[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide?
The IUPAC name of (2R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methyl-N-[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide (CID 59045865) is (2R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methyl-N-[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide.
What is the SMILES notation for (2R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methyl-N-[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide?
The canonical SMILES for (2R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methyl-N-[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide is CC(C)C[C@@H](NC(=O)COc1ccc(F)cc1)C(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O.
What is the InChIKey of (2R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methyl-N-[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide?
The InChIKey is DJORAVRVYPXZCE-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H31FN4O6S/c1-17(2)14-21(28-23(32)16-36-19-10-8-18(26)9-11-19)25(33)29-20-6-5-13-30(15-22(20)31)37(34,35)24-7-3-4-12-27-24/h3-4,7-12,17,20-21H,5-6,13-16H2,1-2H3,(H,28,32)(H,29,33)/t20-,21-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methyl-N-[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide?
(2R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methyl-N-[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide has a molecular weight of 534.61 g/mol, XLogP of 1.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methyl-N-[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide is sourced from PubChem (CID 59045865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).