(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[2-[[(2S)-3-phenyl-2-[2-[(N-propanoylanilino)methyl]piperidin-1-yl]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid

C38H47N5O7 — CID 127035664

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[2-[[(2S)-3-phenyl-2-[2-[(N-propanoylanilino)methyl]piperidin-1-yl]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid
SMILESCCC(=O)N(CC1CCCCN1[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C38H47N5O7/c1-3-35(46)43(29-14-8-5-9-15-29)25-30-16-10-11-21-42(30)33(23-27-12-6-4-7-13-27)37(48)39-24-34(45)40-26(2)36(47)41-32(38(49)50)22-28-17-19-31(44)20-18-28/h4-9,12-15,17-20,26,30,32-33,44H,3,10-11,16,21-25H2,1-2H3,(H,39,48)(H,40,45)(H,41,47)(H,49,50)/t26-,30?,32+,33+/m1/s1
InChIKeyHZHZYPWUASGOMR-NYIWYSSJSA-N
MW685.82 g/mol
LogP3.03
Rot. Bonds16

About (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[2-[[(2S)-3-phenyl-2-[2-[(N-propanoylanilino)methyl]piperidin-1-yl]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[2-[[(2S)-3-phenyl-2-[2-[(N-propanoylanilino)methyl]piperidin-1-yl]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid (PubChem CID 127035664) has the molecular formula C38H47N5O7 and a molecular weight of 685.82 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[2-[[(2S)-3-phenyl-2-[2-[(N-propanoylanilino)methyl]piperidin-1-yl]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[2-[[(2S)-3-phenyl-2-[2-[(N-propanoylanilino)methyl]piperidin-1-yl]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid
PubChem CID127035664
Molecular FormulaC38H47N5O7
Molecular Weight685.82 g/mol
Exact Mass685.35
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[2-[[(2S)-3-phenyl-2-[2-[(N-propanoylanilino)methyl]piperidin-1-yl]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid
SMILESCCC(=O)N(CC1CCCCN1[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C38H47N5O7/c1-3-35(46)43(29-14-8-5-9-15-29)25-30-16-10-11-21-42(30)33(23-27-12-6-4-7-13-27)37(48)39-24-34(45)40-26(2)36(47)41-32(38(49)50)22-28-17-19-31(44)20-18-28/h4-9,12-15,17-20,26,30,32-33,44H,3,10-11,16,21-25H2,1-2H3,(H,39,48)(H,40,45)(H,41,47)(H,49,50)/t26-,30?,32+,33+/m1/s1
InChIKeyHZHZYPWUASGOMR-NYIWYSSJSA-N
XLogP3.03
TPSA168.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.82
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[2-[[(2S)-3-phenyl-2-[2-[(N-propanoylanilino)methyl]piperidin-1-yl]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bentiromide
CID 6957673
Tyrosyl-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-phenylalanyl-phenylalanine
CID 644210
TIPPpsi
CID 5311481
H-Dmt-Tic-Gly-NH-Ph
CID 11016572
Ici-174864
CID 107691
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-3-phenyl-1-[4-(N-phenylpropanamido)piperidin-1-yl]propan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 23635042
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-3-phenyl-1-[4-(N-phenylpropanamido)piperidin-1-yl]propan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 24768397
H-Dmt-Tic-Asp-NH-Ph
CID 25033885
H-Dmt-Tic-D-Asp-NH-Ph
CID 25033945
H-Dmt-Tic-D-Asp-N(Me)-Ph
CID 25033947
H-Dmt-Tic-Gly-N(Me)-Ph
CID 25034012
H-Dmt-Tic-Asp-N(Me)-Ph
CID 25034014

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[2-[[(2S)-3-phenyl-2-[2-[(N-propanoylanilino)methyl]piperidin-1-yl]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[2-[[(2S)-3-phenyl-2-[2-[(N-propanoylanilino)methyl]piperidin-1-yl]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid (CID 127035664) is (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[2-[[(2S)-3-phenyl-2-[2-[(N-propanoylanilino)methyl]piperidin-1-yl]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[2-[[(2S)-3-phenyl-2-[2-[(N-propanoylanilino)methyl]piperidin-1-yl]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[2-[[(2S)-3-phenyl-2-[2-[(N-propanoylanilino)methyl]piperidin-1-yl]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid is CCC(=O)N(CC1CCCCN1[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[2-[[(2S)-3-phenyl-2-[2-[(N-propanoylanilino)methyl]piperidin-1-yl]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is HZHZYPWUASGOMR-NYIWYSSJSA-N. The full InChI is InChI=1S/C38H47N5O7/c1-3-35(46)43(29-14-8-5-9-15-29)25-30-16-10-11-21-42(30)33(23-27-12-6-4-7-13-27)37(48)39-24-34(45)40-26(2)36(47)41-32(38(49)50)22-28-17-19-31(44)20-18-28/h4-9,12-15,17-20,26,30,32-33,44H,3,10-11,16,21-25H2,1-2H3,(H,39,48)(H,40,45)(H,41,47)(H,49,50)/t26-,30?,32+,33+/m1/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[2-[[(2S)-3-phenyl-2-[2-[(N-propanoylanilino)methyl]piperidin-1-yl]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[2-[[(2S)-3-phenyl-2-[2-[(N-propanoylanilino)methyl]piperidin-1-yl]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 685.82 g/mol, XLogP of 3.03, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[2-[[(2S)-3-phenyl-2-[2-[(N-propanoylanilino)methyl]piperidin-1-yl]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 127035664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).