(2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid

C28H34N2O6 — CID 157349668

IUPAC(2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H34N2O6/c1-3-22(28(35)36)18-29-27(34)23(15-20-10-6-4-7-11-20)17-25(32)24(30-26(33)14-19(2)31)16-21-12-8-5-9-13-21/h4-13,22-24H,3,14-18H2,1-2H3,(H,29,34)(H,30,33)(H,35,36)/t22?,23?,24-/m0/s1
InChIKeyDUHHXBAKXMTZRX-VHYCJAOWSA-N
MW494.59 g/mol
LogP2.74
Rot. Bonds15

About (2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid

(2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid (PubChem CID 157349668) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is (2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid
PubChem CID157349668
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name(2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H34N2O6/c1-3-22(28(35)36)18-29-27(34)23(15-20-10-6-4-7-11-20)17-25(32)24(30-26(33)14-19(2)31)16-21-12-8-5-9-13-21/h4-13,22-24H,3,14-18H2,1-2H3,(H,29,34)(H,30,33)(H,35,36)/t22?,23?,24-/m0/s1
InChIKeyDUHHXBAKXMTZRX-VHYCJAOWSA-N
XLogP2.74
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid
CID 158547541
methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate
CID 162042256
2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid
CID 119234020
N-[(2S)-3-oxo-1-phenylpentan-2-yl]propanamide
CID 67616558
2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid
CID 65223842
CID 161288654
CID 161288654
2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid
CID 119233521
alumane;3-benzylpentan-2-one
CID 174773852
(2S)-2-[[(1S)-13-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,13-dioxotridecyl]carbamoylamino]pentanedioic acid
CID 159096350
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571
2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid
CID 65224541
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-benzyl-5-[(2-naphthalen-2-ylacetyl)amino]-4-oxo-6-phenylhexanamide
CID 163684061

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid?
The IUPAC name of (2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid (CID 157349668) is (2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid?
The canonical SMILES for (2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid is CCC(CNC(=O)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)=O)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid?
The InChIKey is DUHHXBAKXMTZRX-VHYCJAOWSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-3-22(28(35)36)18-29-27(34)23(15-20-10-6-4-7-11-20)17-25(32)24(30-26(33)14-19(2)31)16-21-12-8-5-9-13-21/h4-13,22-24H,3,14-18H2,1-2H3,(H,29,34)(H,30,33)(H,35,36)/t22?,23?,24-/m0/s1.
What are the key properties of (2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid?
(2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid has a molecular weight of 494.59 g/mol, XLogP of 2.74, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 157349668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).