(2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide

C35H40N2O7S — CID 158837427

IUPAC(2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide
SMILESCC(C)[C@H](CC(=O)[C@H](C)NC(=O)C(CC(=O)c1ccncc1)Cc1ccccc1)C(=O)C(=O)CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C35H40N2O7S/c1-23(2)30(34(41)31(38)15-12-25-10-13-29(14-11-25)45(4,43)44)22-32(39)24(3)37-35(42)28(20-26-8-6-5-7-9-26)21-33(40)27-16-18-36-19-17-27/h5-11,13-14,16-19,23-24,28,30H,12,15,20-22H2,1-4H3,(H,37,42)/t24-,28?,30-/m0/s1
InChIKeyZESWXESZYYPDJW-YCRWVNDPSA-N
MW632.78 g/mol
LogP4.42
Rot. Bonds17

About (2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide

(2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide (PubChem CID 158837427) has the molecular formula C35H40N2O7S and a molecular weight of 632.78 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide
PubChem CID158837427
Molecular FormulaC35H40N2O7S
Molecular Weight632.78 g/mol
Exact Mass632.26
IUPAC Name(2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide
SMILESCC(C)[C@H](CC(=O)[C@H](C)NC(=O)C(CC(=O)c1ccncc1)Cc1ccccc1)C(=O)C(=O)CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C35H40N2O7S/c1-23(2)30(34(41)31(38)15-12-25-10-13-29(14-11-25)45(4,43)44)22-32(39)24(3)37-35(42)28(20-26-8-6-5-7-9-26)21-33(40)27-16-18-36-19-17-27/h5-11,13-14,16-19,23-24,28,30H,12,15,20-22H2,1-4H3,(H,37,42)/t24-,28?,30-/m0/s1
InChIKeyZESWXESZYYPDJW-YCRWVNDPSA-N
XLogP4.42
TPSA144.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.78
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide with MolForge

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Related Compounds

(2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide
CID 147815570
(2R)-2-benzyl-N-[(2S,5S)-10-morpholin-4-yl-3,6,7,10-tetraoxo-5-propan-2-yldecan-2-yl]-4-oxo-4-phenylbutanamide
CID 149030050
(2S)-N-[(2S,5S)-9-[4-(1,1-difluoroethyl)phenyl]-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-3,3-dimethyl-2-phenacylbutanamide
CID 161111289
(2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide
CID 161251890
(2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid
CID 148717218
(2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide
CID 159532743
(2R)-2-benzyl-N-[(2S)-7-[4-(dimethylamino)piperidin-1-yl]-3,6,7-trioxoheptan-2-yl]-4-oxo-4-phenylbutanamide
CID 147504015
N-(4-phenylbutan-2-yl)pyridine-4-carboxamide
CID 3246771
(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid
CID 96664934
1-(4-methylsulfonylphenyl)-2-phenylethanol
CID 19073233
3-[(2-hydroxy-3-phenylpropyl)amino]-1-pyridin-4-ylpropan-1-one
CID 70927004
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide?
The IUPAC name of (2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide (CID 158837427) is (2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide.
What is the SMILES notation for (2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide?
The canonical SMILES for (2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide is CC(C)[C@H](CC(=O)[C@H](C)NC(=O)C(CC(=O)c1ccncc1)Cc1ccccc1)C(=O)C(=O)CCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide?
The InChIKey is ZESWXESZYYPDJW-YCRWVNDPSA-N. The full InChI is InChI=1S/C35H40N2O7S/c1-23(2)30(34(41)31(38)15-12-25-10-13-29(14-11-25)45(4,43)44)22-32(39)24(3)37-35(42)28(20-26-8-6-5-7-9-26)21-33(40)27-16-18-36-19-17-27/h5-11,13-14,16-19,23-24,28,30H,12,15,20-22H2,1-4H3,(H,37,42)/t24-,28?,30-/m0/s1.
What are the key properties of (2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide?
(2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide has a molecular weight of 632.78 g/mol, XLogP of 4.42, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide is sourced from PubChem (CID 158837427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).