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

C25H35N3O5S — CID 125071047

IUPAC(2R)-N-tert-butyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C25H35N3O5S/c1-18-11-8-9-12-20(18)16-27(19(2)24(30)26-25(3,4)5)23(29)17-28(34(7,31)32)21-13-10-14-22(15-21)33-6/h8-15,19H,16-17H2,1-7H3,(H,26,30)/t19-/m1/s1
InChIKeyCOHVQJTYVVRJTD-LJQANCHMSA-N
MW489.64 g/mol
LogP3.10
Rot. Bonds9

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

(2R)-N-tert-butyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (PubChem CID 125071047) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
PubChem CID125071047
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Name(2R)-N-tert-butyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C25H35N3O5S/c1-18-11-8-9-12-20(18)16-27(19(2)24(30)26-25(3,4)5)23(29)17-28(34(7,31)32)21-13-10-14-22(15-21)33-6/h8-15,19H,16-17H2,1-7H3,(H,26,30)/t19-/m1/s1
InChIKeyCOHVQJTYVVRJTD-LJQANCHMSA-N
XLogP3.10
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132674202
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125101907
(2R)-N-cyclohexyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125050395
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132728464
(2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 125094644
(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
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125048566
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125105688
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133145579
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125090199
2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146534

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (CID 125071047) is (2R)-N-tert-butyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is COc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The InChIKey is COHVQJTYVVRJTD-LJQANCHMSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-18-11-8-9-12-20(18)16-27(19(2)24(30)26-25(3,4)5)23(29)17-28(34(7,31)32)21-13-10-14-22(15-21)33-6/h8-15,19H,16-17H2,1-7H3,(H,26,30)/t19-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
(2R)-N-tert-butyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide has a molecular weight of 489.64 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125071047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).