2,3,3-trimethylbutan-2-yl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-(2-methylphenyl)benzoyl]amino]-4-methylpentanoate

C31H42N4O3 — CID 118909162

IUPAC2,3,3-trimethylbutan-2-yl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-(2-methylphenyl)benzoyl]amino]-4-methylpentanoate
SMILESCc1ccccc1-c1cc(NCc2cnc[nH]2)ccc1C(=O)NC(CC(C)C)C(=O)OC(C)(C)C(C)(C)C
InChIInChI=1S/C31H42N4O3/c1-20(2)15-27(29(37)38-31(7,8)30(4,5)6)35-28(36)25-14-13-22(33-18-23-17-32-19-34-23)16-26(25)24-12-10-9-11-21(24)3/h9-14,16-17,19-20,27,33H,15,18H2,1-8H3,(H,32,34)(H,35,36)
InChIKeyACKFPXQNDHHSFH-UHFFFAOYSA-N
MW518.70 g/mol
LogP6.51
Rot. Bonds10

About 2,3,3-trimethylbutan-2-yl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-(2-methylphenyl)benzoyl]amino]-4-methylpentanoate

2,3,3-trimethylbutan-2-yl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-(2-methylphenyl)benzoyl]amino]-4-methylpentanoate (PubChem CID 118909162) has the molecular formula C31H42N4O3 and a molecular weight of 518.70 g/mol. Its IUPAC name is 2,3,3-trimethylbutan-2-yl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-(2-methylphenyl)benzoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name2,3,3-trimethylbutan-2-yl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-(2-methylphenyl)benzoyl]amino]-4-methylpentanoate
PubChem CID118909162
Molecular FormulaC31H42N4O3
Molecular Weight518.70 g/mol
Exact Mass518.33
IUPAC Name2,3,3-trimethylbutan-2-yl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-(2-methylphenyl)benzoyl]amino]-4-methylpentanoate
SMILESCc1ccccc1-c1cc(NCc2cnc[nH]2)ccc1C(=O)NC(CC(C)C)C(=O)OC(C)(C)C(C)(C)C
InChIInChI=1S/C31H42N4O3/c1-20(2)15-27(29(37)38-31(7,8)30(4,5)6)35-28(36)25-14-13-22(33-18-23-17-32-19-34-23)16-26(25)24-12-10-9-11-21(24)3/h9-14,16-17,19-20,27,33H,15,18H2,1-8H3,(H,32,34)(H,35,36)
InChIKeyACKFPXQNDHHSFH-UHFFFAOYSA-N
XLogP6.51
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,3,3-trimethylbutan-2-yl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-(2-methylphenyl)benzoyl]amino]-4-methylpentanoate with MolForge

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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
(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid
CID 59927003
ethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 11431591
(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 11519484
3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid
CID 20623660
ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate
CID 55108831
4-butylsulfanyl-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]butanoic acid
CID 20623738
[(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium
CID 3012116
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
CID 30047772
methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22862368
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate
CID 11433956
1-[3-(1H-imidazol-5-ylmethylamino)phenyl]ethanone
CID 117003485

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethylbutan-2-yl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-(2-methylphenyl)benzoyl]amino]-4-methylpentanoate?
The IUPAC name of 2,3,3-trimethylbutan-2-yl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-(2-methylphenyl)benzoyl]amino]-4-methylpentanoate (CID 118909162) is 2,3,3-trimethylbutan-2-yl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-(2-methylphenyl)benzoyl]amino]-4-methylpentanoate.
What is the SMILES notation for 2,3,3-trimethylbutan-2-yl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-(2-methylphenyl)benzoyl]amino]-4-methylpentanoate?
The canonical SMILES for 2,3,3-trimethylbutan-2-yl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-(2-methylphenyl)benzoyl]amino]-4-methylpentanoate is Cc1ccccc1-c1cc(NCc2cnc[nH]2)ccc1C(=O)NC(CC(C)C)C(=O)OC(C)(C)C(C)(C)C.
What is the InChIKey of 2,3,3-trimethylbutan-2-yl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-(2-methylphenyl)benzoyl]amino]-4-methylpentanoate?
The InChIKey is ACKFPXQNDHHSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O3/c1-20(2)15-27(29(37)38-31(7,8)30(4,5)6)35-28(36)25-14-13-22(33-18-23-17-32-19-34-23)16-26(25)24-12-10-9-11-21(24)3/h9-14,16-17,19-20,27,33H,15,18H2,1-8H3,(H,32,34)(H,35,36).
What are the key properties of 2,3,3-trimethylbutan-2-yl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-(2-methylphenyl)benzoyl]amino]-4-methylpentanoate?
2,3,3-trimethylbutan-2-yl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-(2-methylphenyl)benzoyl]amino]-4-methylpentanoate has a molecular weight of 518.70 g/mol, XLogP of 6.51, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylbutan-2-yl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-(2-methylphenyl)benzoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 118909162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).