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

C25H35N3O5S — CID 125061728

IUPAC(2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C25H35N3O5S/c1-18-8-14-22(15-9-18)34(31,32)27(6)17-23(29)28(19(2)24(30)26-25(3,4)5)16-20-10-12-21(33-7)13-11-20/h8-15,19H,16-17H2,1-7H3,(H,26,30)/t19-/m1/s1
InChIKeyYJOFKSWSDPBXKE-LJQANCHMSA-N
MW489.64 g/mol
LogP2.96
Rot. Bonds9

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

(2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide (PubChem CID 125061728) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
PubChem CID125061728
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Name(2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C25H35N3O5S/c1-18-8-14-22(15-9-18)34(31,32)27(6)17-23(29)28(19(2)24(30)26-25(3,4)5)16-20-10-12-21(33-7)13-11-20/h8-15,19H,16-17H2,1-7H3,(H,26,30)/t19-/m1/s1
InChIKeyYJOFKSWSDPBXKE-LJQANCHMSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125073246
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 132945743
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 132724400
2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylpropanamide
CID 132944062
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 100620131
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 125099583
N-tert-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132747466
(2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125052697
(2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125056226
(2R)-N-tert-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125062400
N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132750413
N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132742681

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide (CID 125061728) is (2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide is COc1ccc(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-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide?
The InChIKey is YJOFKSWSDPBXKE-LJQANCHMSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-18-8-14-22(15-9-18)34(31,32)27(6)17-23(29)28(19(2)24(30)26-25(3,4)5)16-20-10-12-21(33-7)13-11-20/h8-15,19H,16-17H2,1-7H3,(H,26,30)/t19-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide?
(2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide has a molecular weight of 489.64 g/mol, XLogP of 2.96, 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-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide is sourced from PubChem (CID 125061728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).