(2S)-2-amino-3-(4-hydroxyphenyl)-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

C37H46N6O6 — CID 23635042

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-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)Cc2ccc(O)cc2)CC1
InChIInChI=1S/C37H46N6O6/c1-3-34(46)43(28-12-8-5-9-13-28)29-18-20-42(21-19-29)37(49)32(23-26-10-6-4-7-11-26)41-33(45)24-39-35(47)25(2)40-36(48)31(38)22-27-14-16-30(44)17-15-27/h4-17,25,29,31-32,44H,3,18-24,38H2,1-2H3,(H,39,47)(H,40,48)(H,41,45)/t25-,31+,32+/m1/s1
InChIKeyIGBSCAPBRUMDPX-LNMMVMNESA-N
MW670.81 g/mol
LogP2.04
Rot. Bonds14

About (2S)-2-amino-3-(4-hydroxyphenyl)-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-hydroxyphenyl)-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 23635042) has the molecular formula C37H46N6O6 and a molecular weight of 670.81 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-[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-hydroxyphenyl)-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 CID23635042
Molecular FormulaC37H46N6O6
Molecular Weight670.81 g/mol
Exact Mass670.35
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-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)Cc2ccc(O)cc2)CC1
InChIInChI=1S/C37H46N6O6/c1-3-34(46)43(28-12-8-5-9-13-28)29-18-20-42(21-19-29)37(49)32(23-26-10-6-4-7-11-26)41-33(45)24-39-35(47)25(2)40-36(48)31(38)22-27-14-16-30(44)17-15-27/h4-17,25,29,31-32,44H,3,18-24,38H2,1-2H3,(H,39,47)(H,40,48)(H,41,45)/t25-,31+,32+/m1/s1
InChIKeyIGBSCAPBRUMDPX-LNMMVMNESA-N
XLogP2.04
TPSA174.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.81
LogP ≤ 52.04
H-Bond Donors ≤ 55
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-[4-(N-propanoylanilino)piperidin-1-yl]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-[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-hydroxyphenyl)-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 23635042) is (2S)-2-amino-3-(4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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)Cc2ccc(O)cc2)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-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide?
The InChIKey is IGBSCAPBRUMDPX-LNMMVMNESA-N. The full InChI is InChI=1S/C37H46N6O6/c1-3-34(46)43(28-12-8-5-9-13-28)29-18-20-42(21-19-29)37(49)32(23-26-10-6-4-7-11-26)41-33(45)24-39-35(47)25(2)40-36(48)31(38)22-27-14-16-30(44)17-15-27/h4-17,25,29,31-32,44H,3,18-24,38H2,1-2H3,(H,39,47)(H,40,48)(H,41,45)/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-[4-(N-propanoylanilino)piperidin-1-yl]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-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide has a molecular weight of 670.81 g/mol, XLogP of 2.04, 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-hydroxyphenyl)-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 23635042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).