(2S)-5-amino-2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid

C28H39N3O4 — CID 11511362

IUPAC(2S)-5-amino-2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid
SMILESC[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCN)C(=O)O
InChIInChI=1S/C28H39N3O4/c1-20-18-31(15-13-28(20,2)23-10-6-11-24(32)17-23)19-22(16-21-8-4-3-5-9-21)26(33)30-25(27(34)35)12-7-14-29/h3-6,8-11,17,20,22,25,32H,7,12-16,18-19,29H2,1-2H3,(H,30,33)(H,34,35)/t20-,22-,25-,28+/m0/s1
InChIKeyNJMRZSKWGQAAIB-DVUKNSKVSA-N
MW481.60 g/mol
LogP1.50
Rot. Bonds11

About (2S)-5-amino-2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid

(2S)-5-amino-2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid (PubChem CID 11511362) has the molecular formula C28H39N3O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid
PubChem CID11511362
Molecular FormulaC28H39N3O4
Molecular Weight481.60 g/mol
Exact Mass481.29
IUPAC Name(2S)-5-amino-2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid
SMILESC[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCN)C(=O)O
InChIInChI=1S/C28H39N3O4/c1-20-18-31(15-13-28(20,2)23-10-6-11-24(32)17-23)19-22(16-21-8-4-3-5-9-21)26(33)30-25(27(34)35)12-7-14-29/h3-6,8-11,17,20,22,25,32H,7,12-16,18-19,29H2,1-2H3,(H,30,33)(H,34,35)/t20-,22-,25-,28+/m0/s1
InChIKeyNJMRZSKWGQAAIB-DVUKNSKVSA-N
XLogP1.50
TPSA116.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity683

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid (CID 11511362) is (2S)-5-amino-2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid is C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCN)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid?
The InChIKey is NJMRZSKWGQAAIB-DVUKNSKVSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-20-18-31(15-13-28(20,2)23-10-6-11-24(32)17-23)19-22(16-21-8-4-3-5-9-21)26(33)30-25(27(34)35)12-7-14-29/h3-6,8-11,17,20,22,25,32H,7,12-16,18-19,29H2,1-2H3,(H,30,33)(H,34,35)/t20-,22-,25-,28+/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid?
(2S)-5-amino-2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid has a molecular weight of 481.60 g/mol, XLogP of 1.50, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 11511362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).