(2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide

C27H40N2O5S — CID 173096990

IUPAC(2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)CS(=O)(=O)CCC(C)C)c1
InChIInChI=1S/C27H40N2O5S/c1-20(2)13-14-35(32,33)19-21(3)27(31)29-25(16-22-9-6-5-7-10-22)26(30)18-28-17-23-11-8-12-24(15-23)34-4/h5-12,15,20-21,25-26,28,30H,13-14,16-19H2,1-4H3,(H,29,31)/t21-,25+,26-/m1/s1
InChIKeyPQRWCLBHNYLOSZ-QGUKFAFCSA-N
MW504.69 g/mol
LogP2.97
Rot. Bonds15

About (2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide

(2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide (PubChem CID 173096990) has the molecular formula C27H40N2O5S and a molecular weight of 504.69 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide
PubChem CID173096990
Molecular FormulaC27H40N2O5S
Molecular Weight504.69 g/mol
Exact Mass504.27
IUPAC Name(2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)CS(=O)(=O)CCC(C)C)c1
InChIInChI=1S/C27H40N2O5S/c1-20(2)13-14-35(32,33)19-21(3)27(31)29-25(16-22-9-6-5-7-10-22)26(30)18-28-17-23-11-8-12-24(15-23)34-4/h5-12,15,20-21,25-26,28,30H,13-14,16-19H2,1-4H3,(H,29,31)/t21-,25+,26-/m1/s1
InChIKeyPQRWCLBHNYLOSZ-QGUKFAFCSA-N
XLogP2.97
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.69
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-4-(3-methylbutylsulfonyl)-1-oxobutan-2-yl]oxybenzoate;hydrochloride
CID 68610050
2-(acetylsulfonylmethyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-methyloctanamide
CID 59095992
4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride
CID 68607779
3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
CID 57487240
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylsulfonylpropanamide;hydrochloride
CID 161311418
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide
CID 21087085
2-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide
CID 70153229
4-(benzenesulfonyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-(propoxymethyl)butanamide
CID 142191805
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569736
2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid
CID 68607462
[3-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl] methanesulfonate
CID 87536328

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide?
The IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide (CID 173096990) is (2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide?
The canonical SMILES for (2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide is COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)CS(=O)(=O)CCC(C)C)c1.
What is the InChIKey of (2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide?
The InChIKey is PQRWCLBHNYLOSZ-QGUKFAFCSA-N. The full InChI is InChI=1S/C27H40N2O5S/c1-20(2)13-14-35(32,33)19-21(3)27(31)29-25(16-22-9-6-5-7-10-22)26(30)18-28-17-23-11-8-12-24(15-23)34-4/h5-12,15,20-21,25-26,28,30H,13-14,16-19H2,1-4H3,(H,29,31)/t21-,25+,26-/m1/s1.
What are the key properties of (2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide?
(2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide has a molecular weight of 504.69 g/mol, XLogP of 2.97, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide is sourced from PubChem (CID 173096990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).