(2S)-2-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N'-[2-(4-phenylphenyl)ethyl]pentanediamide

C25H34N4O3 — CID 69486836

IUPAC(2S)-2-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N'-[2-(4-phenylphenyl)ethyl]pentanediamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)NCCc1ccc(-c2ccccc2)cc1)C(N)=O
InChIInChI=1S/C25H34N4O3/c1-17(2)16-22(24(27)31)29-25(32)21(26)12-13-23(30)28-15-14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,17,21-22H,12-16,26H2,1-2H3,(H2,27,31)(H,28,30)(H,29,32)/t21-,22-/m0/s1
InChIKeyHHKUBUBDZIZSEB-VXKWHMMOSA-N
MW438.57 g/mol
LogP2.14
Rot. Bonds12

About (2S)-2-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N'-[2-(4-phenylphenyl)ethyl]pentanediamide

(2S)-2-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N'-[2-(4-phenylphenyl)ethyl]pentanediamide (PubChem CID 69486836) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N'-[2-(4-phenylphenyl)ethyl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N'-[2-(4-phenylphenyl)ethyl]pentanediamide
PubChem CID69486836
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name(2S)-2-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N'-[2-(4-phenylphenyl)ethyl]pentanediamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)NCCc1ccc(-c2ccccc2)cc1)C(N)=O
InChIInChI=1S/C25H34N4O3/c1-17(2)16-22(24(27)31)29-25(32)21(26)12-13-23(30)28-15-14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,17,21-22H,12-16,26H2,1-2H3,(H2,27,31)(H,28,30)(H,29,32)/t21-,22-/m0/s1
InChIKeyHHKUBUBDZIZSEB-VXKWHMMOSA-N
XLogP2.14
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N'-(2-phenylethyl)pentanediamide
CID 58987488
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 10507262
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
CID 175763051
(2R)-2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-phenylphenyl)ethyl]oxirane-2,3-dicarboxamide
CID 163694299
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18482155
(2S)-2-amino-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide;hydrochloride
CID 67641552
(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
CID 104983349
[(4S)-4-amino-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamic acid
CID 138591665
(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide
CID 45277465

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N'-[2-(4-phenylphenyl)ethyl]pentanediamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N'-[2-(4-phenylphenyl)ethyl]pentanediamide (CID 69486836) is (2S)-2-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N'-[2-(4-phenylphenyl)ethyl]pentanediamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N'-[2-(4-phenylphenyl)ethyl]pentanediamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N'-[2-(4-phenylphenyl)ethyl]pentanediamide is CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)NCCc1ccc(-c2ccccc2)cc1)C(N)=O.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N'-[2-(4-phenylphenyl)ethyl]pentanediamide?
The InChIKey is HHKUBUBDZIZSEB-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-17(2)16-22(24(27)31)29-25(32)21(26)12-13-23(30)28-15-14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,17,21-22H,12-16,26H2,1-2H3,(H2,27,31)(H,28,30)(H,29,32)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N'-[2-(4-phenylphenyl)ethyl]pentanediamide?
(2S)-2-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N'-[2-(4-phenylphenyl)ethyl]pentanediamide has a molecular weight of 438.57 g/mol, XLogP of 2.14, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N'-[2-(4-phenylphenyl)ethyl]pentanediamide is sourced from PubChem (CID 69486836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).