(2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C27H28FN3O4 — CID 100512817

IUPAC(2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H28FN3O4/c1-19(2)29-27(33)25(16-20-8-4-3-5-9-20)30(18-21-12-14-23(28)15-13-21)26(32)17-22-10-6-7-11-24(22)31(34)35/h3-15,19,25H,16-18H2,1-2H3,(H,29,33)/t25-/m0/s1
InChIKeyUYQMUAWRVUUPCL-VWLOTQADSA-N
MW477.54 g/mol
LogP4.44
Rot. Bonds10

About (2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100512817) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100512817
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name(2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H28FN3O4/c1-19(2)29-27(33)25(16-20-8-4-3-5-9-20)30(18-21-12-14-23(28)15-13-21)26(32)17-22-10-6-7-11-24(22)31(34)35/h3-15,19,25H,16-18H2,1-2H3,(H,29,33)/t25-/m0/s1
InChIKeyUYQMUAWRVUUPCL-VWLOTQADSA-N
XLogP4.44
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172573
(2S)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512500
(2R)-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516594
2-[(4-fluorophenyl)methyl-propanoylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257260
(2R)-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100515476
(2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100517648
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132614856
2-[(2-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172233
(2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571867
(2S)-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516558
(2R)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516926
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100513423

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100512817) is (2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is UYQMUAWRVUUPCL-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-19(2)29-27(33)25(16-20-8-4-3-5-9-20)30(18-21-12-14-23(28)15-13-21)26(32)17-22-10-6-7-11-24(22)31(34)35/h3-15,19,25H,16-18H2,1-2H3,(H,29,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 477.54 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100512817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).