(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1,2,3,4-tetrahydroacridine-9-carbonylamino)propanoic acid

C35H37N5O5 — CID 46214954

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1,2,3,4-tetrahydroacridine-9-carbonylamino)propanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)O
InChIInChI=1S/C35H37N5O5/c36-26(19-22-11-3-1-4-12-22)32(41)39-29(20-23-13-5-2-6-14-23)33(42)40-30(35(44)45)21-37-34(43)31-24-15-7-9-17-27(24)38-28-18-10-8-16-25(28)31/h1-7,9,11-15,17,26,29-30H,8,10,16,18-21,36H2,(H,37,43)(H,39,41)(H,40,42)(H,44,45)/t26-,29-,30-/m0/s1
InChIKeyHPHVTLWXZUIZRI-NSGJQZOKSA-N
MW607.71 g/mol
LogP2.71
Rot. Bonds12

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1,2,3,4-tetrahydroacridine-9-carbonylamino)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1,2,3,4-tetrahydroacridine-9-carbonylamino)propanoic acid (PubChem CID 46214954) has the molecular formula C35H37N5O5 and a molecular weight of 607.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1,2,3,4-tetrahydroacridine-9-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1,2,3,4-tetrahydroacridine-9-carbonylamino)propanoic acid
PubChem CID46214954
Molecular FormulaC35H37N5O5
Molecular Weight607.71 g/mol
Exact Mass607.28
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1,2,3,4-tetrahydroacridine-9-carbonylamino)propanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)O
InChIInChI=1S/C35H37N5O5/c36-26(19-22-11-3-1-4-12-22)32(41)39-29(20-23-13-5-2-6-14-23)33(42)40-30(35(44)45)21-37-34(43)31-24-15-7-9-17-27(24)38-28-18-10-8-16-25(28)31/h1-7,9,11-15,17,26,29-30H,8,10,16,18-21,36H2,(H,37,43)(H,39,41)(H,40,42)(H,44,45)/t26-,29-,30-/m0/s1
InChIKeyHPHVTLWXZUIZRI-NSGJQZOKSA-N
XLogP2.71
TPSA163.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.71
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1,2,3,4-tetrahydroacridine-9-carbonylamino)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 3-(2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonylamino)-2-methylpropanoate
CID 166216570
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223402
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 66766651
N-phenyl-1,2,3,4-tetrahydroacridine-9-carboxamide
CID 775717
4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 18223386
4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18232090
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 145457163
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175809899
N-[6-(hydroxyamino)-6-oxohexyl]-1,2,3,4-tetrahydroacridine-9-carboxamide
CID 86293233
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1,2,3,4-tetrahydroacridine-9-carbonylamino)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1,2,3,4-tetrahydroacridine-9-carbonylamino)propanoic acid (CID 46214954) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1,2,3,4-tetrahydroacridine-9-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1,2,3,4-tetrahydroacridine-9-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1,2,3,4-tetrahydroacridine-9-carbonylamino)propanoic acid is N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1,2,3,4-tetrahydroacridine-9-carbonylamino)propanoic acid?
The InChIKey is HPHVTLWXZUIZRI-NSGJQZOKSA-N. The full InChI is InChI=1S/C35H37N5O5/c36-26(19-22-11-3-1-4-12-22)32(41)39-29(20-23-13-5-2-6-14-23)33(42)40-30(35(44)45)21-37-34(43)31-24-15-7-9-17-27(24)38-28-18-10-8-16-25(28)31/h1-7,9,11-15,17,26,29-30H,8,10,16,18-21,36H2,(H,37,43)(H,39,41)(H,40,42)(H,44,45)/t26-,29-,30-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1,2,3,4-tetrahydroacridine-9-carbonylamino)propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1,2,3,4-tetrahydroacridine-9-carbonylamino)propanoic acid has a molecular weight of 607.71 g/mol, XLogP of 2.71, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1,2,3,4-tetrahydroacridine-9-carbonylamino)propanoic acid is sourced from PubChem (CID 46214954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).