(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(6-aminopurin-9-yl)propanoic acid

C31H36N10O7 — CID 24832821

IUPAC(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(6-aminopurin-9-yl)propanoic acid
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cn1cnc2c(N)ncnc21)C(=O)O
InChIInChI=1S/C31H36N10O7/c1-17(38-29(45)21(32)11-19-7-9-20(42)10-8-19)28(44)34-13-24(43)39-22(12-18-5-3-2-4-6-18)30(46)40-23(31(47)48)14-41-16-37-25-26(33)35-15-36-27(25)41/h2-10,15-17,21-23,42H,11-14,32H2,1H3,(H,34,44)(H,38,45)(H,39,43)(H,40,46)(H,47,48)(H2,33,35,36)/t17-,21+,22+,23+/m1/s1
InChIKeyQTIVTAPAVVRVPN-SZOBAZRNSA-N
MW660.69 g/mol
LogP-1.40
Rot. Bonds15

About (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(6-aminopurin-9-yl)propanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(6-aminopurin-9-yl)propanoic acid (PubChem CID 24832821) has the molecular formula C31H36N10O7 and a molecular weight of 660.69 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(6-aminopurin-9-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(6-aminopurin-9-yl)propanoic acid
PubChem CID24832821
Molecular FormulaC31H36N10O7
Molecular Weight660.69 g/mol
Exact Mass660.28
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(6-aminopurin-9-yl)propanoic acid
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cn1cnc2c(N)ncnc21)C(=O)O
InChIInChI=1S/C31H36N10O7/c1-17(38-29(45)21(32)11-19-7-9-20(42)10-8-19)28(44)34-13-24(43)39-22(12-18-5-3-2-4-6-18)30(46)40-23(31(47)48)14-41-16-37-25-26(33)35-15-36-27(25)41/h2-10,15-17,21-23,42H,11-14,32H2,1H3,(H,34,44)(H,38,45)(H,39,43)(H,40,46)(H,47,48)(H2,33,35,36)/t17-,21+,22+,23+/m1/s1
InChIKeyQTIVTAPAVVRVPN-SZOBAZRNSA-N
XLogP-1.40
TPSA269.57 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.69
LogP ≤ 5-1.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(6-aminopurin-9-yl)propanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 10371137
2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71352371
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]propan-2-yl]propanamide
CID 13342252
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid
CID 54282054
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 19955185
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 54361189
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 5487548
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[[(2R,3R)-4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-2,3-dihydroxybutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 10056823
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 19953051
(2R,5R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)hexanoic acid
CID 124894208
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18235730
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71379751

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(6-aminopurin-9-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(6-aminopurin-9-yl)propanoic acid (CID 24832821) is (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(6-aminopurin-9-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(6-aminopurin-9-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(6-aminopurin-9-yl)propanoic acid is C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cn1cnc2c(N)ncnc21)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(6-aminopurin-9-yl)propanoic acid?
The InChIKey is QTIVTAPAVVRVPN-SZOBAZRNSA-N. The full InChI is InChI=1S/C31H36N10O7/c1-17(38-29(45)21(32)11-19-7-9-20(42)10-8-19)28(44)34-13-24(43)39-22(12-18-5-3-2-4-6-18)30(46)40-23(31(47)48)14-41-16-37-25-26(33)35-15-36-27(25)41/h2-10,15-17,21-23,42H,11-14,32H2,1H3,(H,34,44)(H,38,45)(H,39,43)(H,40,46)(H,47,48)(H2,33,35,36)/t17-,21+,22+,23+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(6-aminopurin-9-yl)propanoic acid?
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(6-aminopurin-9-yl)propanoic acid has a molecular weight of 660.69 g/mol, XLogP of -1.40, 15 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(6-aminopurin-9-yl)propanoic acid is sourced from PubChem (CID 24832821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).