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

C26H25N2NaO5 — CID 174522392

IUPACsodium;hydride;2-[[(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.[H-].[Na+]
InChIInChI=1S/C26H24N2O5.Na.H/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);;/q;+1;-1/t20-,23-;;/m0../s1
InChIKeyXSPXXZCRVTUKOT-KBVFCZPLSA-N
MW468.49 g/mol
LogP-0.23
Rot. Bonds10

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

sodium;hydride;2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid (PubChem CID 174522392) has the molecular formula C26H25N2NaO5 and a molecular weight of 468.49 g/mol. Its IUPAC name is sodium;hydride;2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Namesodium;hydride;2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid
PubChem CID174522392
Molecular FormulaC26H25N2NaO5
Molecular Weight468.49 g/mol
Exact Mass468.17
IUPAC Namesodium;hydride;2-[[(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.[H-].[Na+]
InChIInChI=1S/C26H24N2O5.Na.H/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);;/q;+1;-1/t20-,23-;;/m0../s1
InChIKeyXSPXXZCRVTUKOT-KBVFCZPLSA-N
XLogP-0.23
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 5-0.23
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

2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid
CID 174522393
[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 sodium;hydride;2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of sodium;hydride;2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid (CID 174522392) is sodium;hydride;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 sodium;hydride;2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for sodium;hydride;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.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid?
The InChIKey is XSPXXZCRVTUKOT-KBVFCZPLSA-N. The full InChI is InChI=1S/C26H24N2O5.Na.H/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);;/q;+1;-1/t20-,23-;;/m0../s1.
What are the key properties of sodium;hydride;2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid?
sodium;hydride;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 468.49 g/mol, XLogP of -0.23, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;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 174522392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).