(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid

C29H30N4O3 — CID 59927003

IUPAC(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cc(-c2ccccc2)c(NCc2cnc[nH]2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C29H30N4O3/c1-19(2)13-27(29(35)36)33-28(34)25-14-24(21-11-7-4-8-12-21)26(31-17-22-16-30-18-32-22)15-23(25)20-9-5-3-6-10-20/h3-12,14-16,18-19,27,31H,13,17H2,1-2H3,(H,30,32)(H,33,34)(H,35,36)/t27-/m0/s1
InChIKeyPTBCOTFETBLWCK-MHZLTWQESA-N
MW482.58 g/mol
LogP5.58
Rot. Bonds10

About (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid

(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid (PubChem CID 59927003) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid
PubChem CID59927003
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cc(-c2ccccc2)c(NCc2cnc[nH]2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C29H30N4O3/c1-19(2)13-27(29(35)36)33-28(34)25-14-24(21-11-7-4-8-12-21)26(31-17-22-16-30-18-32-22)15-23(25)20-9-5-3-6-10-20/h3-12,14-16,18-19,27,31H,13,17H2,1-2H3,(H,30,32)(H,33,34)(H,35,36)/t27-/m0/s1
InChIKeyPTBCOTFETBLWCK-MHZLTWQESA-N
XLogP5.58
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3,3-dimethylbut-1-ynyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid
CID 20623000
3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid
CID 20623660
(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 11519484
2,3,3-trimethylbutan-2-yl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-(2-methylphenyl)benzoyl]amino]-4-methylpentanoate
CID 118909162
(2R)-4-methyl-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]pentanoic acid
CID 119363334
(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 121483784
2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 569657
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 134826265
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18235965
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
CID 30047772
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 145453618
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18236851

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid (CID 59927003) is (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1cc(-c2ccccc2)c(NCc2cnc[nH]2)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid?
The InChIKey is PTBCOTFETBLWCK-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30N4O3/c1-19(2)13-27(29(35)36)33-28(34)25-14-24(21-11-7-4-8-12-21)26(31-17-22-16-30-18-32-22)15-23(25)20-9-5-3-6-10-20/h3-12,14-16,18-19,27,31H,13,17H2,1-2H3,(H,30,32)(H,33,34)(H,35,36)/t27-/m0/s1.
What are the key properties of (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid has a molecular weight of 482.58 g/mol, XLogP of 5.58, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 59927003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).