(2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

C25H34N4O7S — CID 100633527

IUPAC(2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H34N4O7S/c1-5-15-26-25(31)21(6-2)27(16-14-19-10-8-7-9-11-19)24(30)18-28(37(4,34)35)22-17-20(29(32)33)12-13-23(22)36-3/h7-13,17,21H,5-6,14-16,18H2,1-4H3,(H,26,31)/t21-/m1/s1
InChIKeyQEHRKYWLWSLFTO-OAQYLSRUSA-N
MW534.64 g/mol
LogP2.75
Rot. Bonds14

About (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

(2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100633527) has the molecular formula C25H34N4O7S and a molecular weight of 534.64 g/mol. Its IUPAC name is (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID100633527
Molecular FormulaC25H34N4O7S
Molecular Weight534.64 g/mol
Exact Mass534.21
IUPAC Name(2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H34N4O7S/c1-5-15-26-25(31)21(6-2)27(16-14-19-10-8-7-9-11-19)24(30)18-28(37(4,34)35)22-17-20(29(32)33)12-13-23(22)36-3/h7-13,17,21H,5-6,14-16,18H2,1-4H3,(H,26,31)/t21-/m1/s1
InChIKeyQEHRKYWLWSLFTO-OAQYLSRUSA-N
XLogP2.75
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100630946
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132678322
2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132685117
2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide
CID 132686037
(2R)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100647356
2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132682923
2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide
CID 132693949
2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132730637
2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132680689
2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylpropanamide
CID 132678806
2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132737829
2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide
CID 132693947

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (CID 100633527) is (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is QEHRKYWLWSLFTO-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H34N4O7S/c1-5-15-26-25(31)21(6-2)27(16-14-19-10-8-7-9-11-19)24(30)18-28(37(4,34)35)22-17-20(29(32)33)12-13-23(22)36-3/h7-13,17,21H,5-6,14-16,18H2,1-4H3,(H,26,31)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
(2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 534.64 g/mol, XLogP of 2.75, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100633527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).