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

C36H46N6O5 — CID 23635163

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[[1-(2-phenylethyl)piperidin-4-yl]amino]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C36H46N6O5/c1-25(39-35(46)31(37)22-28-12-14-30(43)15-13-28)34(45)38-24-33(44)41-32(23-27-10-6-3-7-11-27)36(47)40-29-17-20-42(21-18-29)19-16-26-8-4-2-5-9-26/h2-15,25,29,31-32,43H,16-24,37H2,1H3,(H,38,45)(H,39,46)(H,40,47)(H,41,44)/t25-,31+,32+/m1/s1
InChIKeyYICNJKARNVERTG-LNMMVMNESA-N
MW642.80 g/mol
LogP1.43
Rot. Bonds15

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

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[[1-(2-phenylethyl)piperidin-4-yl]amino]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide (PubChem CID 23635163) has the molecular formula C36H46N6O5 and a molecular weight of 642.80 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[[1-(2-phenylethyl)piperidin-4-yl]amino]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[[1-(2-phenylethyl)piperidin-4-yl]amino]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide
PubChem CID23635163
Molecular FormulaC36H46N6O5
Molecular Weight642.80 g/mol
Exact Mass642.35
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[[1-(2-phenylethyl)piperidin-4-yl]amino]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C36H46N6O5/c1-25(39-35(46)31(37)22-28-12-14-30(43)15-13-28)34(45)38-24-33(44)41-32(23-27-10-6-3-7-11-27)36(47)40-29-17-20-42(21-18-29)19-16-26-8-4-2-5-9-26/h2-15,25,29,31-32,43H,16-24,37H2,1H3,(H,38,45)(H,39,46)(H,40,47)(H,41,44)/t25-,31+,32+/m1/s1
InChIKeyYICNJKARNVERTG-LNMMVMNESA-N
XLogP1.43
TPSA165.89 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 51.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[[1-(2-phenylethyl)piperidin-4-yl]amino]propan-2-yl]amino]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-[[(2S)-1-oxo-3-phenyl-1-[[1-(2-phenylethyl)piperidin-4-yl]amino]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[[1-(2-phenylethyl)piperidin-4-yl]amino]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide (CID 23635163) is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[[1-(2-phenylethyl)piperidin-4-yl]amino]propan-2-yl]amino]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-[[(2S)-1-oxo-3-phenyl-1-[[1-(2-phenylethyl)piperidin-4-yl]amino]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[[1-(2-phenylethyl)piperidin-4-yl]amino]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide is C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(CCc2ccccc2)CC1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[[1-(2-phenylethyl)piperidin-4-yl]amino]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide?
The InChIKey is YICNJKARNVERTG-LNMMVMNESA-N. The full InChI is InChI=1S/C36H46N6O5/c1-25(39-35(46)31(37)22-28-12-14-30(43)15-13-28)34(45)38-24-33(44)41-32(23-27-10-6-3-7-11-27)36(47)40-29-17-20-42(21-18-29)19-16-26-8-4-2-5-9-26/h2-15,25,29,31-32,43H,16-24,37H2,1H3,(H,38,45)(H,39,46)(H,40,47)(H,41,44)/t25-,31+,32+/m1/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[[1-(2-phenylethyl)piperidin-4-yl]amino]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide?
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[[1-(2-phenylethyl)piperidin-4-yl]amino]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide has a molecular weight of 642.80 g/mol, XLogP of 1.43, 15 rotatable bonds, 6 hydrogen bond donors, and 7 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-[[(2S)-1-oxo-3-phenyl-1-[[1-(2-phenylethyl)piperidin-4-yl]amino]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide is sourced from PubChem (CID 23635163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).