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

C28H37N5O5 — CID 23635164

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-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)Cc2ccc(O)cc2)CC1
InChIInChI=1S/C28H37N5O5/c1-3-25(35)33(21-7-5-4-6-8-21)22-13-15-32(16-14-22)26(36)18-30-27(37)19(2)31-28(38)24(29)17-20-9-11-23(34)12-10-20/h4-12,19,22,24,34H,3,13-18,29H2,1-2H3,(H,30,37)(H,31,38)/t19-,24+/m1/s1
InChIKeyLJHNFIDTQZUSFK-DVECYGJZSA-N
MW523.63 g/mol
LogP1.32
Rot. Bonds10

About (2S)-2-amino-3-(4-hydroxyphenyl)-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-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]amino]propan-2-yl]propanamide (PubChem CID 23635164) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-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-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]amino]propan-2-yl]propanamide
PubChem CID23635164
Molecular FormulaC28H37N5O5
Molecular Weight523.63 g/mol
Exact Mass523.28
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-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)Cc2ccc(O)cc2)CC1
InChIInChI=1S/C28H37N5O5/c1-3-25(35)33(21-7-5-4-6-8-21)22-13-15-32(16-14-22)26(36)18-30-27(37)19(2)31-28(38)24(29)17-20-9-11-23(34)12-10-20/h4-12,19,22,24,34H,3,13-18,29H2,1-2H3,(H,30,37)(H,31,38)/t19-,24+/m1/s1
InChIKeyLJHNFIDTQZUSFK-DVECYGJZSA-N
XLogP1.32
TPSA145.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-(4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]amino]propan-2-yl]propanamide (CID 23635164) is (2S)-2-amino-3-(4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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)Cc2ccc(O)cc2)CC1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]amino]propan-2-yl]propanamide?
The InChIKey is LJHNFIDTQZUSFK-DVECYGJZSA-N. The full InChI is InChI=1S/C28H37N5O5/c1-3-25(35)33(21-7-5-4-6-8-21)22-13-15-32(16-14-22)26(36)18-30-27(37)19(2)31-28(38)24(29)17-20-9-11-23(34)12-10-20/h4-12,19,22,24,34H,3,13-18,29H2,1-2H3,(H,30,37)(H,31,38)/t19-,24+/m1/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-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-hydroxyphenyl)-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 523.63 g/mol, XLogP of 1.32, 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-hydroxyphenyl)-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 23635164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).