(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide

C26H31N3O6S — CID 125047334

IUPAC(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide
SMILESCOc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C26H31N3O6S/c1-20(26(31)27-16-24-10-7-15-35-24)29(18-22-11-13-23(34-2)14-12-22)25(30)19-28(36(3,32)33)17-21-8-5-4-6-9-21/h4-15,20H,16-19H2,1-3H3,(H,27,31)/t20-/m1/s1
InChIKeyWZQFXMOIJZAAAL-HXUWFJFHSA-N
MW513.62 g/mol
LogP2.78
Rot. Bonds12

About (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide

(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide (PubChem CID 125047334) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide
PubChem CID125047334
Molecular FormulaC26H31N3O6S
Molecular Weight513.62 g/mol
Exact Mass513.19
IUPAC Name(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide
SMILESCOc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C26H31N3O6S/c1-20(26(31)27-16-24-10-7-15-35-24)29(18-22-11-13-23(34-2)14-12-22)25(30)19-28(36(3,32)33)17-21-8-5-4-6-9-21/h4-15,20H,16-19H2,1-3H3,(H,27,31)/t20-/m1/s1
InChIKeyWZQFXMOIJZAAAL-HXUWFJFHSA-N
XLogP2.78
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide
CID 133149624
(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide
CID 125046360
(2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide
CID 125046161
2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 133148845
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[(2-chlorophenyl)methyl]propanamide
CID 133148568
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide
CID 133236254
2-[acetyl(benzyl)amino]-N-(furan-2-ylmethyl)propanamide
CID 133148522
(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
CID 125046701
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide
CID 133148634
2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132676228
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 133236247
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125047392

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide (CID 125047334) is (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide is COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCc2ccco2)cc1.
What is the InChIKey of (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is WZQFXMOIJZAAAL-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-20(26(31)27-16-24-10-7-15-35-24)29(18-22-11-13-23(34-2)14-12-22)25(30)19-28(36(3,32)33)17-21-8-5-4-6-9-21/h4-15,20H,16-19H2,1-3H3,(H,27,31)/t20-/m1/s1.
What are the key properties of (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide?
(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 513.62 g/mol, XLogP of 2.78, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 125047334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).