(2S)-5-amino-2-[2-[3-(4-formylphenyl)phenyl]ethyl-(4-phenylbenzoyl)amino]-5-oxopentanoic acid

C33H30N2O5 — CID 87701833

IUPAC(2S)-5-amino-2-[2-[3-(4-formylphenyl)phenyl]ethyl-(4-phenylbenzoyl)amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@@H](C(=O)O)N(CCc1cccc(-c2ccc(C=O)cc2)c1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H30N2O5/c34-31(37)18-17-30(33(39)40)35(32(38)28-15-13-26(14-16-28)25-6-2-1-3-7-25)20-19-23-5-4-8-29(21-23)27-11-9-24(22-36)10-12-27/h1-16,21-22,30H,17-20H2,(H2,34,37)(H,39,40)/t30-/m0/s1
InChIKeyIYBGNPIRRUJCRN-PMERELPUSA-N
MW534.61 g/mol
LogP5.24
Rot. Bonds12

About (2S)-5-amino-2-[2-[3-(4-formylphenyl)phenyl]ethyl-(4-phenylbenzoyl)amino]-5-oxopentanoic acid

(2S)-5-amino-2-[2-[3-(4-formylphenyl)phenyl]ethyl-(4-phenylbenzoyl)amino]-5-oxopentanoic acid (PubChem CID 87701833) has the molecular formula C33H30N2O5 and a molecular weight of 534.61 g/mol. Its IUPAC name is (2S)-5-amino-2-[2-[3-(4-formylphenyl)phenyl]ethyl-(4-phenylbenzoyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[2-[3-(4-formylphenyl)phenyl]ethyl-(4-phenylbenzoyl)amino]-5-oxopentanoic acid
PubChem CID87701833
Molecular FormulaC33H30N2O5
Molecular Weight534.61 g/mol
Exact Mass534.22
IUPAC Name(2S)-5-amino-2-[2-[3-(4-formylphenyl)phenyl]ethyl-(4-phenylbenzoyl)amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@@H](C(=O)O)N(CCc1cccc(-c2ccc(C=O)cc2)c1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H30N2O5/c34-31(37)18-17-30(33(39)40)35(32(38)28-15-13-26(14-16-28)25-6-2-1-3-7-25)20-19-23-5-4-8-29(21-23)27-11-9-24(22-36)10-12-27/h1-16,21-22,30H,17-20H2,(H2,34,37)(H,39,40)/t30-/m0/s1
InChIKeyIYBGNPIRRUJCRN-PMERELPUSA-N
XLogP5.24
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-amino-2-[benzyl-[4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoyl]amino]-5-oxopentanoic acid
CID 68703676
(2S)-5-amino-2-[benzyl-[4-(3-oxo-3-phenylprop-1-enyl)benzoyl]amino]-5-oxopentanoic acid
CID 91104183
(2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid
CID 67333226
(2S)-5-amino-2-[[4-(5-formylthiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 87359834
(4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid
CID 69016770
4-phenylbenzaldehyde;2-phenylethanamine
CID 23291840
(2S)-5-amino-2-(dibenzylamino)-5-oxopentanoic acid
CID 67573864
[6-amino-3-carboxy-2-hydroxy-6-oxo-1-(3-phenylphenyl)hexan-2-yl]-oxophosphanium
CID 154067774
3-(4-formylphenyl)propanamide
CID 66485595
benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
CID 160794826
4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
CID 11705513
2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 151610990

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[2-[3-(4-formylphenyl)phenyl]ethyl-(4-phenylbenzoyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[2-[3-(4-formylphenyl)phenyl]ethyl-(4-phenylbenzoyl)amino]-5-oxopentanoic acid (CID 87701833) is (2S)-5-amino-2-[2-[3-(4-formylphenyl)phenyl]ethyl-(4-phenylbenzoyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[2-[3-(4-formylphenyl)phenyl]ethyl-(4-phenylbenzoyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[2-[3-(4-formylphenyl)phenyl]ethyl-(4-phenylbenzoyl)amino]-5-oxopentanoic acid is NC(=O)CC[C@@H](C(=O)O)N(CCc1cccc(-c2ccc(C=O)cc2)c1)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-5-amino-2-[2-[3-(4-formylphenyl)phenyl]ethyl-(4-phenylbenzoyl)amino]-5-oxopentanoic acid?
The InChIKey is IYBGNPIRRUJCRN-PMERELPUSA-N. The full InChI is InChI=1S/C33H30N2O5/c34-31(37)18-17-30(33(39)40)35(32(38)28-15-13-26(14-16-28)25-6-2-1-3-7-25)20-19-23-5-4-8-29(21-23)27-11-9-24(22-36)10-12-27/h1-16,21-22,30H,17-20H2,(H2,34,37)(H,39,40)/t30-/m0/s1.
What are the key properties of (2S)-5-amino-2-[2-[3-(4-formylphenyl)phenyl]ethyl-(4-phenylbenzoyl)amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[2-[3-(4-formylphenyl)phenyl]ethyl-(4-phenylbenzoyl)amino]-5-oxopentanoic acid has a molecular weight of 534.61 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[2-[3-(4-formylphenyl)phenyl]ethyl-(4-phenylbenzoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 87701833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).