(2S)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

C29H37N3O4S — CID 100514610

IUPAC(2S)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H37N3O4S/c1-5-27(29(34)30-20-22(2)3)32(18-17-23-11-7-6-8-12-23)28(33)21-31(4)37(35,36)26-16-15-24-13-9-10-14-25(24)19-26/h6-16,19,22,27H,5,17-18,20-21H2,1-4H3,(H,30,34)/t27-/m0/s1
InChIKeyAJUMRKQOYFGHEF-MHZLTWQESA-N
MW523.70 g/mol
LogP4.08
Rot. Bonds12

About (2S)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

(2S)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 100514610) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is (2S)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID100514610
Molecular FormulaC29H37N3O4S
Molecular Weight523.70 g/mol
Exact Mass523.25
IUPAC Name(2S)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H37N3O4S/c1-5-27(29(34)30-20-22(2)3)32(18-17-23-11-7-6-8-12-23)28(33)21-31(4)37(35,36)26-16-15-24-13-9-10-14-25(24)19-26/h6-16,19,22,27H,5,17-18,20-21H2,1-4H3,(H,30,34)/t27-/m0/s1
InChIKeyAJUMRKQOYFGHEF-MHZLTWQESA-N
XLogP4.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide with MolForge

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Related Compounds

(2R)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636800
2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylbutanamide
CID 132679337
(2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651451
2-[(2,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132745215
(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511910
2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171827
2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133205081
N-butyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132732076
2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132738212
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132749241
(2S)-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100512390
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-(2-phenylethyl)amino]butanamide
CID 125104166

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2S)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 100514610) is (2S)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2S)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2S)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (2S)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is AJUMRKQOYFGHEF-MHZLTWQESA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-5-27(29(34)30-20-22(2)3)32(18-17-23-11-7-6-8-12-23)28(33)21-31(4)37(35,36)26-16-15-24-13-9-10-14-25(24)19-26/h6-16,19,22,27H,5,17-18,20-21H2,1-4H3,(H,30,34)/t27-/m0/s1.
What are the key properties of (2S)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
(2S)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 523.70 g/mol, XLogP of 4.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100514610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).