(2R)-2-[[(2S)-2-[[(2R)-2-(hexanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-phenylpropanoic acid

C35H43N3O7 — CID 637849

IUPAC(2R)-2-[[(2S)-2-[[(2R)-2-(hexanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-phenylpropanoic acid
SMILESCCCCCC(=O)N[C@H](CCc1ccc(O)cc1)C(=O)N[C@@H](CCc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C35H43N3O7/c1-2-3-5-10-32(41)36-29(21-15-24-11-17-27(39)18-12-24)33(42)37-30(22-16-25-13-19-28(40)20-14-25)34(43)38-31(35(44)45)23-26-8-6-4-7-9-26/h4,6-9,11-14,17-20,29-31,39-40H,2-3,5,10,15-16,21-23H2,1H3,(H,36,41)(H,37,42)(H,38,43)(H,44,45)/t29-,30+,31-/m1/s1
InChIKeyXFLVJFHNXBWJDL-MJSOWUPRSA-N
MW617.74 g/mol
LogP4.03
Rot. Bonds18

About (2R)-2-[[(2S)-2-[[(2R)-2-(hexanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(2S)-2-[[(2R)-2-(hexanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-phenylpropanoic acid (PubChem CID 637849) has the molecular formula C35H43N3O7 and a molecular weight of 617.74 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2R)-2-(hexanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(2R)-2-(hexanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-phenylpropanoic acid
PubChem CID637849
Molecular FormulaC35H43N3O7
Molecular Weight617.74 g/mol
Exact Mass617.31
IUPAC Name(2R)-2-[[(2S)-2-[[(2R)-2-(hexanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-phenylpropanoic acid
SMILESCCCCCC(=O)N[C@H](CCc1ccc(O)cc1)C(=O)N[C@@H](CCc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C35H43N3O7/c1-2-3-5-10-32(41)36-29(21-15-24-11-17-27(39)18-12-24)33(42)37-30(22-16-25-13-19-28(40)20-14-25)34(43)38-31(35(44)45)23-26-8-6-4-7-9-26/h4,6-9,11-14,17-20,29-31,39-40H,2-3,5,10,15-16,21-23H2,1H3,(H,36,41)(H,37,42)(H,38,43)(H,44,45)/t29-,30+,31-/m1/s1
InChIKeyXFLVJFHNXBWJDL-MJSOWUPRSA-N
XLogP4.03
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 54.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-(hexanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-(hexanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-phenylpropanoic acid (CID 637849) is (2R)-2-[[(2S)-2-[[(2R)-2-(hexanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2R)-2-(hexanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2R)-2-(hexanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-phenylpropanoic acid is CCCCCC(=O)N[C@H](CCc1ccc(O)cc1)C(=O)N[C@@H](CCc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2R)-2-(hexanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is XFLVJFHNXBWJDL-MJSOWUPRSA-N. The full InChI is InChI=1S/C35H43N3O7/c1-2-3-5-10-32(41)36-29(21-15-24-11-17-27(39)18-12-24)33(42)37-30(22-16-25-13-19-28(40)20-14-25)34(43)38-31(35(44)45)23-26-8-6-4-7-9-26/h4,6-9,11-14,17-20,29-31,39-40H,2-3,5,10,15-16,21-23H2,1H3,(H,36,41)(H,37,42)(H,38,43)(H,44,45)/t29-,30+,31-/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2R)-2-(hexanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[(2S)-2-[[(2R)-2-(hexanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 617.74 g/mol, XLogP of 4.03, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2R)-2-(hexanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 637849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).