2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid

C26H24N2O5 — CID 174522393

IUPAC2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid
SMILESO=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C26H24N2O5/c29-17-20(15-18-9-3-1-4-10-18)27-25(31)23(16-19-11-5-2-6-12-19)28-24(30)21-13-7-8-14-22(21)26(32)33/h1-14,17,20,23H,15-16H2,(H,27,31)(H,28,30)(H,32,33)/t20-,23-/m0/s1
InChIKeyDVMYVOOODHJVMT-REWPJTCUSA-N
MW444.49 g/mol
LogP2.65
Rot. Bonds10

About 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid

2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid (PubChem CID 174522393) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid
PubChem CID174522393
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid
SMILESO=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C26H24N2O5/c29-17-20(15-18-9-3-1-4-10-18)27-25(31)23(16-19-11-5-2-6-12-19)28-24(30)21-13-7-8-14-22(21)26(32)33/h1-14,17,20,23H,15-16H2,(H,27,31)(H,28,30)(H,32,33)/t20-,23-/m0/s1
InChIKeyDVMYVOOODHJVMT-REWPJTCUSA-N
XLogP2.65
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid
CID 174522392
[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamic acid
CID 134556289
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 56597575
2-amino-N-(1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide;copper
CID 173080162
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid
CID 146631795
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid
CID 18607776
2-[(1,1-dihydroxy-3-phenylpropan-2-yl)carbamoyl]benzoic acid
CID 123353160
(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 123323060
N-[1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenoxybenzamide
CID 10188113
4-benzoyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 20666681
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide
CID 18658342

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid (CID 174522393) is 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid is O=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid?
The InChIKey is DVMYVOOODHJVMT-REWPJTCUSA-N. The full InChI is InChI=1S/C26H24N2O5/c29-17-20(15-18-9-3-1-4-10-18)27-25(31)23(16-19-11-5-2-6-12-19)28-24(30)21-13-7-8-14-22(21)26(32)33/h1-14,17,20,23H,15-16H2,(H,27,31)(H,28,30)(H,32,33)/t20-,23-/m0/s1.
What are the key properties of 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid?
2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid has a molecular weight of 444.49 g/mol, XLogP of 2.65, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 174522393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).