(2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]amino]propan-2-yl]propanamide

C30H41N5O5 — CID 23635165

IUPAC(2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]amino]propan-2-yl]propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2cc(C)c(O)c(C)c2)CC1
InChIInChI=1S/C30H41N5O5/c1-5-26(36)35(23-9-7-6-8-10-23)24-11-13-34(14-12-24)27(37)18-32-29(39)21(4)33-30(40)25(31)17-22-15-19(2)28(38)20(3)16-22/h6-10,15-16,21,24-25,38H,5,11-14,17-18,31H2,1-4H3,(H,32,39)(H,33,40)/t21-,25+/m1/s1
InChIKeyWISQJIUXKHALDB-BWKNWUBXSA-N
MW551.69 g/mol
LogP1.93
Rot. Bonds10

About (2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]amino]propan-2-yl]propanamide

(2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]amino]propan-2-yl]propanamide (PubChem CID 23635165) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]amino]propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]amino]propan-2-yl]propanamide
PubChem CID23635165
Molecular FormulaC30H41N5O5
Molecular Weight551.69 g/mol
Exact Mass551.31
IUPAC Name(2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]amino]propan-2-yl]propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2cc(C)c(O)c(C)c2)CC1
InChIInChI=1S/C30H41N5O5/c1-5-26(36)35(23-9-7-6-8-10-23)24-11-13-34(14-12-24)27(37)18-32-29(39)21(4)33-30(40)25(31)17-22-15-19(2)28(38)20(3)16-22/h6-10,15-16,21,24-25,38H,5,11-14,17-18,31H2,1-4H3,(H,32,39)(H,33,40)/t21-,25+/m1/s1
InChIKeyWISQJIUXKHALDB-BWKNWUBXSA-N
XLogP1.93
TPSA145.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.69
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]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-3,5-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]amino]propan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]amino]propan-2-yl]propanamide (CID 23635165) is (2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]amino]propan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]amino]propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]amino]propan-2-yl]propanamide is CCC(=O)N(c1ccccc1)C1CCN(C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2cc(C)c(O)c(C)c2)CC1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]amino]propan-2-yl]propanamide?
The InChIKey is WISQJIUXKHALDB-BWKNWUBXSA-N. The full InChI is InChI=1S/C30H41N5O5/c1-5-26(36)35(23-9-7-6-8-10-23)24-11-13-34(14-12-24)27(37)18-32-29(39)21(4)33-30(40)25(31)17-22-15-19(2)28(38)20(3)16-22/h6-10,15-16,21,24-25,38H,5,11-14,17-18,31H2,1-4H3,(H,32,39)(H,33,40)/t21-,25+/m1/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]amino]propan-2-yl]propanamide?
(2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]amino]propan-2-yl]propanamide has a molecular weight of 551.69 g/mol, XLogP of 1.93, 10 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-3,5-dimethylphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]amino]propan-2-yl]propanamide is sourced from PubChem (CID 23635165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).