(2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide

C23H29FN4O6S — CID 125047683

IUPAC(2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C23H29FN4O6S/c1-15(2)25-23(30)17(4)26(13-18-7-9-19(24)10-8-18)22(29)14-27(35(5,33)34)21-12-20(28(31)32)11-6-16(21)3/h6-12,15,17H,13-14H2,1-5H3,(H,25,30)/t17-/m1/s1
InChIKeyKAZDCVFFVMVLCJ-QGZVFWFLSA-N
MW508.57 g/mol
LogP2.75
Rot. Bonds10

About (2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125047683) has the molecular formula C23H29FN4O6S and a molecular weight of 508.57 g/mol. Its IUPAC name is (2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID125047683
Molecular FormulaC23H29FN4O6S
Molecular Weight508.57 g/mol
Exact Mass508.18
IUPAC Name(2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C23H29FN4O6S/c1-15(2)25-23(30)17(4)26(13-18-7-9-19(24)10-8-18)22(29)14-27(35(5,33)34)21-12-20(28(31)32)11-6-16(21)3/h6-12,15,17H,13-14H2,1-5H3,(H,25,30)/t17-/m1/s1
InChIKeyKAZDCVFFVMVLCJ-QGZVFWFLSA-N
XLogP2.75
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132681324
2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132678529
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 125055002
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
CID 100712948
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 125097374
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 100571786
N-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132678536
(2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055159
2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132682926
2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
CID 132679540
2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
CID 132678804
(2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100731647

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 125047683) is (2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is KAZDCVFFVMVLCJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29FN4O6S/c1-15(2)25-23(30)17(4)26(13-18-7-9-19(24)10-8-18)22(29)14-27(35(5,33)34)21-12-20(28(31)32)11-6-16(21)3/h6-12,15,17H,13-14H2,1-5H3,(H,25,30)/t17-/m1/s1.
What are the key properties of (2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 508.57 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125047683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).