(2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

C26H37N3O5S — CID 125101444

IUPAC(2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCOc1ccc(C)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C26H37N3O5S/c1-18-10-9-11-21(14-18)16-28(20(3)25(31)27-26(4,5)6)24(30)17-29(35(8,32)33)22-15-19(2)12-13-23(22)34-7/h9-15,20H,16-17H2,1-8H3,(H,27,31)/t20-/m1/s1
InChIKeyVNOQGAZFNIVNFE-HXUWFJFHSA-N
MW503.67 g/mol
LogP3.41
Rot. Bonds9

About (2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

(2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 125101444) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
PubChem CID125101444
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC Name(2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCOc1ccc(C)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C26H37N3O5S/c1-18-10-9-11-21(14-18)16-28(20(3)25(31)27-26(4,5)6)24(30)17-29(35(8,32)33)22-15-19(2)12-13-23(22)34-7/h9-15,20H,16-17H2,1-8H3,(H,27,31)/t20-/m1/s1
InChIKeyVNOQGAZFNIVNFE-HXUWFJFHSA-N
XLogP3.41
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132985689
N-ethyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132944118
N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147213
(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125058229
N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132986604
(2R)-2-[benzyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125101975
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132738905
(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125099758
2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145910
N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132624177
N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 132728293
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132730417

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (CID 125101444) is (2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The InChIKey is VNOQGAZFNIVNFE-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-18-10-9-11-21(14-18)16-28(20(3)25(31)27-26(4,5)6)24(30)17-29(35(8,32)33)22-15-19(2)12-13-23(22)34-7/h9-15,20H,16-17H2,1-8H3,(H,27,31)/t20-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
(2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide has a molecular weight of 503.67 g/mol, XLogP of 3.41, 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-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125101444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).