dilithium;(2R)-2-[[(2S)-1-(N-[(1S)-1-carboxylatoethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]pentanoate

C26H32Li2N2O5 — CID 67648513

IUPACdilithium;(2R)-2-[[(2S)-1-(N-[(1S)-1-carboxylatoethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]pentanoate
SMILESCCC[C@@H](N[C@@H](CC(C)C)C(=O)N(c1ccc(-c2ccccc2)cc1)[C@@H](C)C(=O)[O-])C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C26H34N2O5.2Li/c1-5-9-22(26(32)33)27-23(16-17(2)3)24(29)28(18(4)25(30)31)21-14-12-20(13-15-21)19-10-7-6-8-11-19;;/h6-8,10-15,17-18,22-23,27H,5,9,16H2,1-4H3,(H,30,31)(H,32,33);;/q;2*+1/p-2/t18-,22+,23-;;/m0../s1
InChIKeyCTYYVYFFBXMMEV-GTROTSORSA-L
MW466.43 g/mol
LogP-4.24
Rot. Bonds12

About dilithium;(2R)-2-[[(2S)-1-(N-[(1S)-1-carboxylatoethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]pentanoate

dilithium;(2R)-2-[[(2S)-1-(N-[(1S)-1-carboxylatoethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]pentanoate (PubChem CID 67648513) has the molecular formula C26H32Li2N2O5 and a molecular weight of 466.43 g/mol. Its IUPAC name is dilithium;(2R)-2-[[(2S)-1-(N-[(1S)-1-carboxylatoethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]pentanoate.

Molecular Properties

Compound Namedilithium;(2R)-2-[[(2S)-1-(N-[(1S)-1-carboxylatoethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]pentanoate
PubChem CID67648513
Molecular FormulaC26H32Li2N2O5
Molecular Weight466.43 g/mol
Exact Mass466.26
IUPAC Namedilithium;(2R)-2-[[(2S)-1-(N-[(1S)-1-carboxylatoethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]pentanoate
SMILESCCC[C@@H](N[C@@H](CC(C)C)C(=O)N(c1ccc(-c2ccccc2)cc1)[C@@H](C)C(=O)[O-])C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C26H34N2O5.2Li/c1-5-9-22(26(32)33)27-23(16-17(2)3)24(29)28(18(4)25(30)31)21-14-12-20(13-15-21)19-10-7-6-8-11-19;;/h6-8,10-15,17-18,22-23,27H,5,9,16H2,1-4H3,(H,30,31)(H,32,33);;/q;2*+1/p-2/t18-,22+,23-;;/m0../s1
InChIKeyCTYYVYFFBXMMEV-GTROTSORSA-L
XLogP-4.24
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 5-4.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid
CID 67649110
(4-phenylphenyl)-propan-2-ylcarbamic acid
CID 118254837
3-amino-N,2-dimethyl-N-(4-phenylphenyl)propanamide
CID 115153554
sodium (2R)-2-(N-hexadecanoylanilino)propanoate
CID 50899377
(2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 7314882
(2R)-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 126627406
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
1,1'-biphenyl;2-methyloctanoate
CID 22157313
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
N-(2-methyl-3-oxoheptan-4-yl)benzamide
CID 174885665
2-(butan-2-ylamino)-1-phenylpentan-1-one;hydrochloride
CID 172871870
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one
CID 76974159

Frequently Asked Questions

What is the IUPAC name of dilithium;(2R)-2-[[(2S)-1-(N-[(1S)-1-carboxylatoethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]pentanoate?
The IUPAC name of dilithium;(2R)-2-[[(2S)-1-(N-[(1S)-1-carboxylatoethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]pentanoate (CID 67648513) is dilithium;(2R)-2-[[(2S)-1-(N-[(1S)-1-carboxylatoethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]pentanoate.
What is the SMILES notation for dilithium;(2R)-2-[[(2S)-1-(N-[(1S)-1-carboxylatoethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]pentanoate?
The canonical SMILES for dilithium;(2R)-2-[[(2S)-1-(N-[(1S)-1-carboxylatoethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]pentanoate is CCC[C@@H](N[C@@H](CC(C)C)C(=O)N(c1ccc(-c2ccccc2)cc1)[C@@H](C)C(=O)[O-])C(=O)[O-].[Li+].[Li+].
What is the InChIKey of dilithium;(2R)-2-[[(2S)-1-(N-[(1S)-1-carboxylatoethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]pentanoate?
The InChIKey is CTYYVYFFBXMMEV-GTROTSORSA-L. The full InChI is InChI=1S/C26H34N2O5.2Li/c1-5-9-22(26(32)33)27-23(16-17(2)3)24(29)28(18(4)25(30)31)21-14-12-20(13-15-21)19-10-7-6-8-11-19;;/h6-8,10-15,17-18,22-23,27H,5,9,16H2,1-4H3,(H,30,31)(H,32,33);;/q;2*+1/p-2/t18-,22+,23-;;/m0../s1.
What are the key properties of dilithium;(2R)-2-[[(2S)-1-(N-[(1S)-1-carboxylatoethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]pentanoate?
dilithium;(2R)-2-[[(2S)-1-(N-[(1S)-1-carboxylatoethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]pentanoate has a molecular weight of 466.43 g/mol, XLogP of -4.24, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;(2R)-2-[[(2S)-1-(N-[(1S)-1-carboxylatoethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]pentanoate is sourced from PubChem (CID 67648513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).