(2S)-5-amino-2-[benzyl-[4-(3-oxo-3-phenylprop-1-enyl)benzoyl]amino]-5-oxopentanoic acid

C28H26N2O5 — CID 91104183

IUPAC(2S)-5-amino-2-[benzyl-[4-(3-oxo-3-phenylprop-1-enyl)benzoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)c1ccc(C=CC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H26N2O5/c29-26(32)18-16-24(28(34)35)30(19-21-7-3-1-4-8-21)27(33)23-14-11-20(12-15-23)13-17-25(31)22-9-5-2-6-10-22/h1-15,17,24H,16,18-19H2,(H2,29,32)(H,34,35)/t24-/m0/s1
InChIKeySJVWGGDQNUGLPO-DEOSSOPVSA-N
MW470.53 g/mol
LogP3.94
Rot. Bonds11

About (2S)-5-amino-2-[benzyl-[4-(3-oxo-3-phenylprop-1-enyl)benzoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[benzyl-[4-(3-oxo-3-phenylprop-1-enyl)benzoyl]amino]-5-oxopentanoic acid (PubChem CID 91104183) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (2S)-5-amino-2-[benzyl-[4-(3-oxo-3-phenylprop-1-enyl)benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[benzyl-[4-(3-oxo-3-phenylprop-1-enyl)benzoyl]amino]-5-oxopentanoic acid
PubChem CID91104183
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name(2S)-5-amino-2-[benzyl-[4-(3-oxo-3-phenylprop-1-enyl)benzoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)c1ccc(C=CC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H26N2O5/c29-26(32)18-16-24(28(34)35)30(19-21-7-3-1-4-8-21)27(33)23-14-11-20(12-15-23)13-17-25(31)22-9-5-2-6-10-22/h1-15,17,24H,16,18-19H2,(H2,29,32)(H,34,35)/t24-/m0/s1
InChIKeySJVWGGDQNUGLPO-DEOSSOPVSA-N
XLogP3.94
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-(dibenzylamino)-5-oxopentanoic acid
CID 67573864
(2S)-5-amino-2-[2-[3-(4-formylphenyl)phenyl]ethyl-(4-phenylbenzoyl)amino]-5-oxopentanoic acid
CID 87701833
(2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid
CID 67333226
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
2-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-benzylcarbamoyl]-6-nitrobenzoic acid
CID 150657430
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
1-[4-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one
CID 123882719
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
1-N,4-N-bis(3-amino-3-oxopropyl)-1-N,4-N-dibenzylbenzene-1,4-dicarboxamide
CID 28642997
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[benzyl-[4-(3-oxo-3-phenylprop-1-enyl)benzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[benzyl-[4-(3-oxo-3-phenylprop-1-enyl)benzoyl]amino]-5-oxopentanoic acid (CID 91104183) is (2S)-5-amino-2-[benzyl-[4-(3-oxo-3-phenylprop-1-enyl)benzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[benzyl-[4-(3-oxo-3-phenylprop-1-enyl)benzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[benzyl-[4-(3-oxo-3-phenylprop-1-enyl)benzoyl]amino]-5-oxopentanoic acid is NC(=O)CC[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)c1ccc(C=CC(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-5-amino-2-[benzyl-[4-(3-oxo-3-phenylprop-1-enyl)benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is SJVWGGDQNUGLPO-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H26N2O5/c29-26(32)18-16-24(28(34)35)30(19-21-7-3-1-4-8-21)27(33)23-14-11-20(12-15-23)13-17-25(31)22-9-5-2-6-10-22/h1-15,17,24H,16,18-19H2,(H2,29,32)(H,34,35)/t24-/m0/s1.
What are the key properties of (2S)-5-amino-2-[benzyl-[4-(3-oxo-3-phenylprop-1-enyl)benzoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[benzyl-[4-(3-oxo-3-phenylprop-1-enyl)benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 470.53 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[benzyl-[4-(3-oxo-3-phenylprop-1-enyl)benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 91104183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).