N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide

C28H35N3O4S — CID 132728293

IUPACN-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
SMILESCc1cccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H35N3O4S/c1-20-11-9-12-22(17-20)18-30(21(2)27(33)29-28(3,4)5)26(32)19-31(36(6,34)35)25-16-10-14-23-13-7-8-15-24(23)25/h7-17,21H,18-19H2,1-6H3,(H,29,33)
InChIKeyJOGNJBZKSBBSLS-UHFFFAOYSA-N
MW509.67 g/mol
LogP4.25
Rot. Bonds8

About N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide

N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide (PubChem CID 132728293) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
PubChem CID132728293
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC NameN-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
SMILESCc1cccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H35N3O4S/c1-20-11-9-12-22(17-20)18-30(21(2)27(33)29-28(3,4)5)26(32)19-31(36(6,34)35)25-16-10-14-23-13-7-8-15-24(23)25/h7-17,21H,18-19H2,1-6H3,(H,29,33)
InChIKeyJOGNJBZKSBBSLS-UHFFFAOYSA-N
XLogP4.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132986604
(2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 125100133
N-tert-butyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132985689
N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 132728277
N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132727885
(2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125101444
(2R)-N-tert-butyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125084795
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132735759
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide
CID 125096534
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125100009
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide
CID 100670857
N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 133147557

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide (CID 132728293) is N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide is Cc1cccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide?
The InChIKey is JOGNJBZKSBBSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-20-11-9-12-22(17-20)18-30(21(2)27(33)29-28(3,4)5)26(32)19-31(36(6,34)35)25-16-10-14-23-13-7-8-15-24(23)25/h7-17,21H,18-19H2,1-6H3,(H,29,33).
What are the key properties of N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide?
N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide has a molecular weight of 509.67 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide is sourced from PubChem (CID 132728293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).