(2S)-N'-tert-butyl-N-[2-[(3-phenylbenzoyl)amino]ethyl]-2-(3-phenylpropanoylamino)butanediamide

C32H38N4O4 — CID 129047819

IUPAC(2S)-N'-tert-butyl-N-[2-[(3-phenylbenzoyl)amino]ethyl]-2-(3-phenylpropanoylamino)butanediamide
SMILESCC(C)(C)NC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)NCCNC(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C32H38N4O4/c1-32(2,3)36-29(38)22-27(35-28(37)18-17-23-11-6-4-7-12-23)31(40)34-20-19-33-30(39)26-16-10-15-25(21-26)24-13-8-5-9-14-24/h4-16,21,27H,17-20,22H2,1-3H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t27-/m0/s1
InChIKeyZMFRLEFFYGXGES-MHZLTWQESA-N
MW542.68 g/mol
LogP3.62
Rot. Bonds12

About (2S)-N'-tert-butyl-N-[2-[(3-phenylbenzoyl)amino]ethyl]-2-(3-phenylpropanoylamino)butanediamide

(2S)-N'-tert-butyl-N-[2-[(3-phenylbenzoyl)amino]ethyl]-2-(3-phenylpropanoylamino)butanediamide (PubChem CID 129047819) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-N-[2-[(3-phenylbenzoyl)amino]ethyl]-2-(3-phenylpropanoylamino)butanediamide.

Molecular Properties

Compound Name(2S)-N'-tert-butyl-N-[2-[(3-phenylbenzoyl)amino]ethyl]-2-(3-phenylpropanoylamino)butanediamide
PubChem CID129047819
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC Name(2S)-N'-tert-butyl-N-[2-[(3-phenylbenzoyl)amino]ethyl]-2-(3-phenylpropanoylamino)butanediamide
SMILESCC(C)(C)NC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)NCCNC(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C32H38N4O4/c1-32(2,3)36-29(38)22-27(35-28(37)18-17-23-11-6-4-7-12-23)31(40)34-20-19-33-30(39)26-16-10-15-25(21-26)24-13-8-5-9-14-24/h4-16,21,27H,17-20,22H2,1-3H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t27-/m0/s1
InChIKeyZMFRLEFFYGXGES-MHZLTWQESA-N
XLogP3.62
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (2S)-N'-tert-butyl-N-[2-[(3-phenylbenzoyl)amino]ethyl]-2-(3-phenylpropanoylamino)butanediamide?
The IUPAC name of (2S)-N'-tert-butyl-N-[2-[(3-phenylbenzoyl)amino]ethyl]-2-(3-phenylpropanoylamino)butanediamide (CID 129047819) is (2S)-N'-tert-butyl-N-[2-[(3-phenylbenzoyl)amino]ethyl]-2-(3-phenylpropanoylamino)butanediamide.
What is the SMILES notation for (2S)-N'-tert-butyl-N-[2-[(3-phenylbenzoyl)amino]ethyl]-2-(3-phenylpropanoylamino)butanediamide?
The canonical SMILES for (2S)-N'-tert-butyl-N-[2-[(3-phenylbenzoyl)amino]ethyl]-2-(3-phenylpropanoylamino)butanediamide is CC(C)(C)NC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)NCCNC(=O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of (2S)-N'-tert-butyl-N-[2-[(3-phenylbenzoyl)amino]ethyl]-2-(3-phenylpropanoylamino)butanediamide?
The InChIKey is ZMFRLEFFYGXGES-MHZLTWQESA-N. The full InChI is InChI=1S/C32H38N4O4/c1-32(2,3)36-29(38)22-27(35-28(37)18-17-23-11-6-4-7-12-23)31(40)34-20-19-33-30(39)26-16-10-15-25(21-26)24-13-8-5-9-14-24/h4-16,21,27H,17-20,22H2,1-3H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t27-/m0/s1.
What are the key properties of (2S)-N'-tert-butyl-N-[2-[(3-phenylbenzoyl)amino]ethyl]-2-(3-phenylpropanoylamino)butanediamide?
(2S)-N'-tert-butyl-N-[2-[(3-phenylbenzoyl)amino]ethyl]-2-(3-phenylpropanoylamino)butanediamide has a molecular weight of 542.68 g/mol, XLogP of 3.62, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-tert-butyl-N-[2-[(3-phenylbenzoyl)amino]ethyl]-2-(3-phenylpropanoylamino)butanediamide is sourced from PubChem (CID 129047819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).