(2R)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide

C27H32N2O7S — CID 28538757

IUPAC(2R)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1ccc([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H32N2O7S/c1-18(20-11-13-23(33-2)25(16-20)35-4)28-27(30)22(15-19-9-7-6-8-10-19)29-37(31,32)21-12-14-24(34-3)26(17-21)36-5/h6-14,16-18,22,29H,15H2,1-5H3,(H,28,30)/t18-,22+/m0/s1
InChIKeyUSIAJNFXDRXRCX-PGRDOPGGSA-N
MW528.63 g/mol
LogP3.49
Rot. Bonds12

About (2R)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide

(2R)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 28538757) has the molecular formula C27H32N2O7S and a molecular weight of 528.63 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID28538757
Molecular FormulaC27H32N2O7S
Molecular Weight528.63 g/mol
Exact Mass528.19
IUPAC Name(2R)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1ccc([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H32N2O7S/c1-18(20-11-13-23(33-2)25(16-20)35-4)28-27(30)22(15-19-9-7-6-8-10-19)29-37(31,32)21-12-14-24(34-3)26(17-21)36-5/h6-14,16-18,22,29H,15H2,1-5H3,(H,28,30)/t18-,22+/m0/s1
InChIKeyUSIAJNFXDRXRCX-PGRDOPGGSA-N
XLogP3.49
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(benzenesulfonamido)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 92645937
(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 94860943
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 92645866
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[1-(4-fluorophenyl)ethyl]-3-phenylpropanamide
CID 43906642
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 99945696
(2R)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94860886
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870729
(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-phenylpropanamide
CID 28538711
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 28538642
N-[1-(4-chlorophenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871442
(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide
CID 28539576
(2R)-N-benzyl-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538141

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide (CID 28538757) is (2R)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide is COc1ccc([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (2R)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is USIAJNFXDRXRCX-PGRDOPGGSA-N. The full InChI is InChI=1S/C27H32N2O7S/c1-18(20-11-13-23(33-2)25(16-20)35-4)28-27(30)22(15-19-9-7-6-8-10-19)29-37(31,32)21-12-14-24(34-3)26(17-21)36-5/h6-14,16-18,22,29H,15H2,1-5H3,(H,28,30)/t18-,22+/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
(2R)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 528.63 g/mol, XLogP of 3.49, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 28538757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).