(2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide

C24H32N4O6S — CID 125094644

IUPAC(2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
SMILESCc1ccccc1CN(C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C
InChIInChI=1S/C24H32N4O6S/c1-17-10-7-8-11-19(17)15-26(18(2)23(30)25-24(3,4)5)22(29)16-27(35(6,33)34)20-12-9-13-21(14-20)28(31)32/h7-14,18H,15-16H2,1-6H3,(H,25,30)/t18-/m1/s1
InChIKeyPGOROAYYVHTLIR-GOSISDBHSA-N
MW504.61 g/mol
LogP3.00
Rot. Bonds9

About (2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide

(2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide (PubChem CID 125094644) has the molecular formula C24H32N4O6S and a molecular weight of 504.61 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
PubChem CID125094644
Molecular FormulaC24H32N4O6S
Molecular Weight504.61 g/mol
Exact Mass504.20
IUPAC Name(2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
SMILESCc1ccccc1CN(C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C
InChIInChI=1S/C24H32N4O6S/c1-17-10-7-8-11-19(17)15-26(18(2)23(30)25-24(3,4)5)22(29)16-27(35(6,33)34)20-12-9-13-21(14-20)28(31)32/h7-14,18H,15-16H2,1-6H3,(H,25,30)/t18-/m1/s1
InChIKeyPGOROAYYVHTLIR-GOSISDBHSA-N
XLogP3.00
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 53.00
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

N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 133145668
N-ethyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 132944215
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125101907
(2R)-N-tert-butyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125071047
(2R)-N-tert-butyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125100515
N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132727870
2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195612
2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide
CID 132680615
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133145579
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125077260
(2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 125110133
2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132624706

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide (CID 125094644) is (2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide is Cc1ccccc1CN(C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C.
What is the InChIKey of (2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide?
The InChIKey is PGOROAYYVHTLIR-GOSISDBHSA-N. The full InChI is InChI=1S/C24H32N4O6S/c1-17-10-7-8-11-19(17)15-26(18(2)23(30)25-24(3,4)5)22(29)16-27(35(6,33)34)20-12-9-13-21(14-20)28(31)32/h7-14,18H,15-16H2,1-6H3,(H,25,30)/t18-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide?
(2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide has a molecular weight of 504.61 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125094644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).