(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide

C39H50N6O6 — CID 24768397

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIInChI=1S/C39H50N6O6/c1-5-36(48)45(29-14-10-7-11-15-29)30-16-18-44(19-17-30)39(51)34(22-28-12-8-6-9-13-28)43-35(47)24-41-37(49)27(4)42-38(50)33(40)23-32-25(2)20-31(46)21-26(32)3/h6-15,20-21,27,30,33-34,46H,5,16-19,22-24,40H2,1-4H3,(H,41,49)(H,42,50)(H,43,47)/t27-,33+,34+/m1/s1
InChIKeyXEGINLDCVLRGAF-KUSJRIKGSA-N
MW698.87 g/mol
LogP2.66
Rot. Bonds14

About (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide (PubChem CID 24768397) has the molecular formula C39H50N6O6 and a molecular weight of 698.87 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide
PubChem CID24768397
Molecular FormulaC39H50N6O6
Molecular Weight698.87 g/mol
Exact Mass698.38
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIInChI=1S/C39H50N6O6/c1-5-36(48)45(29-14-10-7-11-15-29)30-16-18-44(19-17-30)39(51)34(22-28-12-8-6-9-13-28)43-35(47)24-41-37(49)27(4)42-38(50)33(40)23-32-25(2)20-31(46)21-26(32)3/h6-15,20-21,27,30,33-34,46H,5,16-19,22-24,40H2,1-4H3,(H,41,49)(H,42,50)(H,43,47)/t27-,33+,34+/m1/s1
InChIKeyXEGINLDCVLRGAF-KUSJRIKGSA-N
XLogP2.66
TPSA174.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.87
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide with MolForge

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Related Compounds

H-Dmt-Tic-Gly-NH-Bzl
CID 10864183
H-Dmt-Tic-Gly-NH-Ph
CID 11016572
Dmt-Pro-Mmp-Phe-NH2
CID 16737287
Dmt-Pro-Phe-Phe-NH2
CID 10077295
H-Dmt-Aba-Gly-NH-CH2-Ph
CID 11664525
Dmt-Pro-3,5Dmp-Phe-NH2
CID 16736676
Dmt-Pro-Dmp-Phe-NH2
CID 16736727
Dmt-Pro-Emp-Phe-NH2
CID 16736880
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-3-phenyl-1-[4-(N-phenylpropanamido)piperidin-1-yl]propan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 23635042
H-Dmt-Tic-Asp-NH-Ph
CID 25033885
H-Dmt-Tic-D-Asp-NH-Ph
CID 25033945
H-Dmt-Tic-D-Asp-N(Me)-Ph
CID 25033947

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide (CID 24768397) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide is CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide?
The InChIKey is XEGINLDCVLRGAF-KUSJRIKGSA-N. The full InChI is InChI=1S/C39H50N6O6/c1-5-36(48)45(29-14-10-7-11-15-29)30-16-18-44(19-17-30)39(51)34(22-28-12-8-6-9-13-28)43-35(47)24-41-37(49)27(4)42-38(50)33(40)23-32-25(2)20-31(46)21-26(32)3/h6-15,20-21,27,30,33-34,46H,5,16-19,22-24,40H2,1-4H3,(H,41,49)(H,42,50)(H,43,47)/t27-,33+,34+/m1/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide has a molecular weight of 698.87 g/mol, XLogP of 2.66, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide is sourced from PubChem (CID 24768397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).