(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide

C24H31FN4O6S — CID 125055002

IUPAC(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C24H31FN4O6S/c1-16-7-12-20(29(32)33)13-21(16)28(36(6,34)35)15-22(30)27(14-18-8-10-19(25)11-9-18)17(2)23(31)26-24(3,4)5/h7-13,17H,14-15H2,1-6H3,(H,26,31)/t17-/m1/s1
InChIKeyIKMRGCPFBWQUTG-QGZVFWFLSA-N
MW522.60 g/mol
LogP3.14
Rot. Bonds9

About (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide

(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide (PubChem CID 125055002) has the molecular formula C24H31FN4O6S and a molecular weight of 522.60 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
PubChem CID125055002
Molecular FormulaC24H31FN4O6S
Molecular Weight522.60 g/mol
Exact Mass522.19
IUPAC Name(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C24H31FN4O6S/c1-16-7-12-20(29(32)33)13-21(16)28(36(6,34)35)15-22(30)27(14-18-8-10-19(25)11-9-18)17(2)23(31)26-24(3,4)5/h7-13,17H,14-15H2,1-6H3,(H,26,31)/t17-/m1/s1
InChIKeyIKMRGCPFBWQUTG-QGZVFWFLSA-N
XLogP3.14
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.14
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

(2R)-2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125099538
2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132681324
(2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125047683
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 125051500
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132724402
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146295
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
CID 100712948
N-ethyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132678536
2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132678529
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132742578
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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide (CID 125055002) is (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide?
The InChIKey is IKMRGCPFBWQUTG-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H31FN4O6S/c1-16-7-12-20(29(32)33)13-21(16)28(36(6,34)35)15-22(30)27(14-18-8-10-19(25)11-9-18)17(2)23(31)26-24(3,4)5/h7-13,17H,14-15H2,1-6H3,(H,26,31)/t17-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide?
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide has a molecular weight of 522.60 g/mol, XLogP of 3.14, 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-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125055002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).