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

C37H47N5O5 — CID 50994458

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]propan-2-yl]propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIInChI=1S/C37H47N5O5/c1-5-34(44)42(28-14-10-7-11-15-28)29-16-18-41(19-17-29)37(47)33(22-27-12-8-6-9-13-27)40-35(45)26(4)39-36(46)32(38)23-31-24(2)20-30(43)21-25(31)3/h6-15,20-21,26,29,32-33,43H,5,16-19,22-23,38H2,1-4H3,(H,39,46)(H,40,45)/t26-,32+,33+/m1/s1
InChIKeyXYWSGXJRLJYNDA-DJDPXSJISA-N
MW641.81 g/mol
LogP3.55
Rot. Bonds12

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

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]propan-2-yl]propanamide (PubChem CID 50994458) has the molecular formula C37H47N5O5 and a molecular weight of 641.81 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]propan-2-yl]propanamide
PubChem CID50994458
Molecular FormulaC37H47N5O5
Molecular Weight641.81 g/mol
Exact Mass641.36
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]propan-2-yl]propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIInChI=1S/C37H47N5O5/c1-5-34(44)42(28-14-10-7-11-15-28)29-16-18-41(19-17-29)37(47)33(22-27-12-8-6-9-13-27)40-35(45)26(4)39-36(46)32(38)23-31-24(2)20-30(43)21-25(31)3/h6-15,20-21,26,29,32-33,43H,5,16-19,22-23,38H2,1-4H3,(H,39,46)(H,40,45)/t26-,32+,33+/m1/s1
InChIKeyXYWSGXJRLJYNDA-DJDPXSJISA-N
XLogP3.55
TPSA145.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.81
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]propan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]propan-2-yl]propanamide (CID 50994458) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]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-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]propan-2-yl]propanamide is CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=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-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]propan-2-yl]propanamide?
The InChIKey is XYWSGXJRLJYNDA-DJDPXSJISA-N. The full InChI is InChI=1S/C37H47N5O5/c1-5-34(44)42(28-14-10-7-11-15-28)29-16-18-41(19-17-29)37(47)33(22-27-12-8-6-9-13-27)40-35(45)26(4)39-36(46)32(38)23-31-24(2)20-30(43)21-25(31)3/h6-15,20-21,26,29,32-33,43H,5,16-19,22-23,38H2,1-4H3,(H,39,46)(H,40,45)/t26-,32+,33+/m1/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]propan-2-yl]propanamide?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]propan-2-yl]propanamide has a molecular weight of 641.81 g/mol, XLogP of 3.55, 12 rotatable bonds, 4 hydrogen bond donors, and 6 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-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]propan-2-yl]propanamide is sourced from PubChem (CID 50994458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).