2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide

C31H39N3O4S — CID 133213770

IUPAC2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide
SMILESCC(C)CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C31H39N3O4S/c1-25(2)19-20-32-31(36)29(21-26-13-7-4-8-14-26)34(23-28-17-11-6-12-18-28)30(35)24-33(39(3,37)38)22-27-15-9-5-10-16-27/h4-18,25,29H,19-24H2,1-3H3,(H,32,36)
InChIKeyLSZXFPGALVXMDN-UHFFFAOYSA-N
MW549.74 g/mol
LogP4.25
Rot. Bonds14

About 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide

2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide (PubChem CID 133213770) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide
PubChem CID133213770
Molecular FormulaC31H39N3O4S
Molecular Weight549.74 g/mol
Exact Mass549.27
IUPAC Name2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide
SMILESCC(C)CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C31H39N3O4S/c1-25(2)19-20-32-31(36)29(21-26-13-7-4-8-14-26)34(23-28-17-11-6-12-18-28)30(35)24-33(39(3,37)38)22-27-15-9-5-10-16-27/h4-18,25,29H,19-24H2,1-3H3,(H,32,36)
InChIKeyLSZXFPGALVXMDN-UHFFFAOYSA-N
XLogP4.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.74
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide
CID 133236254
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 133213745
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide
CID 133213744
(2R)-2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100738454
(2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide
CID 125046408
(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 125047305
N-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 133213975
2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide
CID 133214644
(2R)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740965
2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133214480
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 133236247
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
CID 133237839

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide (CID 133213770) is 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide is CC(C)CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide?
The InChIKey is LSZXFPGALVXMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-25(2)19-20-32-31(36)29(21-26-13-7-4-8-14-26)34(23-28-17-11-6-12-18-28)30(35)24-33(39(3,37)38)22-27-15-9-5-10-16-27/h4-18,25,29H,19-24H2,1-3H3,(H,32,36).
What are the key properties of 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide?
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide has a molecular weight of 549.74 g/mol, XLogP of 4.25, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide is sourced from PubChem (CID 133213770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).