[[2-[3-(4-phenylbutyl)phenyl]acetyl]amino] 6-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate

C33H41N3O4 — CID 118235256

IUPAC[[2-[3-(4-phenylbutyl)phenyl]acetyl]amino] 6-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)NCCCCCC(=O)ONC(=O)Cc1cccc(CCCCc2ccccc2)c1
InChIInChI=1S/C33H41N3O4/c34-30(24-28-16-6-2-7-17-28)33(39)35-22-11-3-8-21-32(38)40-36-31(37)25-29-20-12-19-27(23-29)18-10-9-15-26-13-4-1-5-14-26/h1-2,4-7,12-14,16-17,19-20,23,30H,3,8-11,15,18,21-22,24-25,34H2,(H,35,39)(H,36,37)/t30-/m0/s1
InChIKeyFJUGZOZGNUOXGH-PMERELPUSA-N
MW543.71 g/mol
LogP4.62
Rot. Bonds16

About [[2-[3-(4-phenylbutyl)phenyl]acetyl]amino] 6-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate

[[2-[3-(4-phenylbutyl)phenyl]acetyl]amino] 6-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate (PubChem CID 118235256) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is [[2-[3-(4-phenylbutyl)phenyl]acetyl]amino] 6-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate.

Molecular Properties

Compound Name[[2-[3-(4-phenylbutyl)phenyl]acetyl]amino] 6-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate
PubChem CID118235256
Molecular FormulaC33H41N3O4
Molecular Weight543.71 g/mol
Exact Mass543.31
IUPAC Name[[2-[3-(4-phenylbutyl)phenyl]acetyl]amino] 6-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)NCCCCCC(=O)ONC(=O)Cc1cccc(CCCCc2ccccc2)c1
InChIInChI=1S/C33H41N3O4/c34-30(24-28-16-6-2-7-17-28)33(39)35-22-11-3-8-21-32(38)40-36-31(37)25-29-20-12-19-27(23-29)18-10-9-15-26-13-4-1-5-14-26/h1-2,4-7,12-14,16-17,19-20,23,30H,3,8-11,15,18,21-22,24-25,34H2,(H,35,39)(H,36,37)/t30-/m0/s1
InChIKeyFJUGZOZGNUOXGH-PMERELPUSA-N
XLogP4.62
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-[3-(4-phenylbutyl)phenyl]acetyl]amino] 6-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate?
The IUPAC name of [[2-[3-(4-phenylbutyl)phenyl]acetyl]amino] 6-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate (CID 118235256) is [[2-[3-(4-phenylbutyl)phenyl]acetyl]amino] 6-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate.
What is the SMILES notation for [[2-[3-(4-phenylbutyl)phenyl]acetyl]amino] 6-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate?
The canonical SMILES for [[2-[3-(4-phenylbutyl)phenyl]acetyl]amino] 6-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate is N[C@@H](Cc1ccccc1)C(=O)NCCCCCC(=O)ONC(=O)Cc1cccc(CCCCc2ccccc2)c1.
What is the InChIKey of [[2-[3-(4-phenylbutyl)phenyl]acetyl]amino] 6-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate?
The InChIKey is FJUGZOZGNUOXGH-PMERELPUSA-N. The full InChI is InChI=1S/C33H41N3O4/c34-30(24-28-16-6-2-7-17-28)33(39)35-22-11-3-8-21-32(38)40-36-31(37)25-29-20-12-19-27(23-29)18-10-9-15-26-13-4-1-5-14-26/h1-2,4-7,12-14,16-17,19-20,23,30H,3,8-11,15,18,21-22,24-25,34H2,(H,35,39)(H,36,37)/t30-/m0/s1.
What are the key properties of [[2-[3-(4-phenylbutyl)phenyl]acetyl]amino] 6-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate?
[[2-[3-(4-phenylbutyl)phenyl]acetyl]amino] 6-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate has a molecular weight of 543.71 g/mol, XLogP of 4.62, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[3-(4-phenylbutyl)phenyl]acetyl]amino] 6-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate is sourced from PubChem (CID 118235256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).