(2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide

C25H33N3O6S — CID 125046673

IUPAC(2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide
SMILESCOc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1
InChIInChI=1S/C25H33N3O6S/c1-27(35(3,31)32)18-23(29)28(17-19-11-13-21(33-2)14-12-19)24(20-8-5-4-6-9-20)25(30)26-16-22-10-7-15-34-22/h4-6,8-9,11-14,22,24H,7,10,15-18H2,1-3H3,(H,26,30)/t22-,24-/m1/s1
InChIKeyKXSKALAFLKDSQB-ISKFKSNPSA-N
MW503.62 g/mol
LogP1.95
Rot. Bonds11

About (2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide

(2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide (PubChem CID 125046673) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is (2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide
PubChem CID125046673
Molecular FormulaC25H33N3O6S
Molecular Weight503.62 g/mol
Exact Mass503.21
IUPAC Name(2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide
SMILESCOc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1
InChIInChI=1S/C25H33N3O6S/c1-27(35(3,31)32)18-23(29)28(17-19-11-13-21(33-2)14-12-19)24(20-8-5-4-6-9-20)25(30)26-16-22-10-7-15-34-22/h4-6,8-9,11-14,22,24H,7,10,15-18H2,1-3H3,(H,26,30)/t22-,24-/m1/s1
InChIKeyKXSKALAFLKDSQB-ISKFKSNPSA-N
XLogP1.95
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 125046171
(2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 125046992
N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide
CID 133238630
N-[2-[(4-methoxyphenyl)methyl-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 25315637
N-benzyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]butanamide
CID 133237090
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide
CID 133213494
2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]-N-(oxolan-2-ylmethyl)propanamide
CID 133213635
2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 133237757
2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 133238029
2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 133148845
(2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide
CID 125046161
(2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide
CID 125046408

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide?
The IUPAC name of (2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide (CID 125046673) is (2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide?
The canonical SMILES for (2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide is COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide?
The InChIKey is KXSKALAFLKDSQB-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H33N3O6S/c1-27(35(3,31)32)18-23(29)28(17-19-11-13-21(33-2)14-12-19)24(20-8-5-4-6-9-20)25(30)26-16-22-10-7-15-34-22/h4-6,8-9,11-14,22,24H,7,10,15-18H2,1-3H3,(H,26,30)/t22-,24-/m1/s1.
What are the key properties of (2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide?
(2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide has a molecular weight of 503.62 g/mol, XLogP of 1.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 125046673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).