(2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide

C25H35N3O4S — CID 125073246

IUPAC(2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C25H35N3O4S/c1-18-8-12-21(13-9-18)16-28(20(3)24(30)26-25(4,5)6)23(29)17-27(7)33(31,32)22-14-10-19(2)11-15-22/h8-15,20H,16-17H2,1-7H3,(H,26,30)/t20-/m1/s1
InChIKeyDIKJEWCGLFYTBD-HXUWFJFHSA-N
MW473.64 g/mol
LogP3.26
Rot. Bonds8

About (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide

(2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide (PubChem CID 125073246) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
PubChem CID125073246
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name(2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C25H35N3O4S/c1-18-8-12-21(13-9-18)16-28(20(3)24(30)26-25(4,5)6)23(29)17-27(7)33(31,32)22-14-10-19(2)11-15-22/h8-15,20H,16-17H2,1-7H3,(H,26,30)/t20-/m1/s1
InChIKeyDIKJEWCGLFYTBD-HXUWFJFHSA-N
XLogP3.26
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 132724400
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 132945743
(2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 125061728
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100547348
N-tert-butyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132741735
(2R)-N-tert-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125091610
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133146185
2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propan-2-ylpropanamide
CID 132944750
N-cyclopentyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132617520
(2S)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propan-2-ylpropanamide
CID 100645467
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132736034
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754835

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide (CID 125073246) is (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide is Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The InChIKey is DIKJEWCGLFYTBD-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-18-8-12-21(13-9-18)16-28(20(3)24(30)26-25(4,5)6)23(29)17-27(7)33(31,32)22-14-10-19(2)11-15-22/h8-15,20H,16-17H2,1-7H3,(H,26,30)/t20-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
(2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide has a molecular weight of 473.64 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125073246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).