2-[(1R)-1-[[(2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid

C27H37N5O4 — CID 67777892

IUPAC2-[(1R)-1-[[(2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)CC(C)(C)C)nc1C(=O)O
InChIInChI=1S/C27H37N5O4/c1-15(2)11-21(30-22(33)13-27(4,5)6)25(34)31-20(24-29-16(3)23(32-24)26(35)36)12-17-14-28-19-10-8-7-9-18(17)19/h7-10,14-15,20-21,28H,11-13H2,1-6H3,(H,29,32)(H,30,33)(H,31,34)(H,35,36)/t20-,21+/m1/s1
InChIKeyWOBPBHYGZYRIRL-RTWAWAEBSA-N
MW495.62 g/mol
LogP4.26
Rot. Bonds10

About 2-[(1R)-1-[[(2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid

2-[(1R)-1-[[(2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid (PubChem CID 67777892) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R)-1-[[(2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid
PubChem CID67777892
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name2-[(1R)-1-[[(2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)CC(C)(C)C)nc1C(=O)O
InChIInChI=1S/C27H37N5O4/c1-15(2)11-21(30-22(33)13-27(4,5)6)25(34)31-20(24-29-16(3)23(32-24)26(35)36)12-17-14-28-19-10-8-7-9-18(17)19/h7-10,14-15,20-21,28H,11-13H2,1-6H3,(H,29,32)(H,30,33)(H,31,34)(H,35,36)/t20-,21+/m1/s1
InChIKeyWOBPBHYGZYRIRL-RTWAWAEBSA-N
XLogP4.26
TPSA139.97 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazole-4,5-dicarboxylic acid
CID 67778576
2-[(1R)-1-[[2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
CID 67777360
ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]ethyl]-5-methyl-1,3-oxazole-4-carboxylate
CID 67778837
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25232584
N-[1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-3,3-dimethylbutanamide
CID 110218737
2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 10840476
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 14308361
2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
CID 10603414
3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 16771664
3-[[(2R)-2-(3,3-dimethylbutanoylamino)-3-(1H-indol-3-yl)propyl]amino]-2,2-dimethyl-3-oxopropanoic acid
CID 56967622
tert-butyl N-[(1R)-1-(4,5-diphenyl-1H-imidazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 10950909
3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid
CID 18724266

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[(2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-[(1R)-1-[[(2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid (CID 67777892) is 2-[(1R)-1-[[(2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R)-1-[[(2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R)-1-[[(2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid is Cc1[nH]c([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)CC(C)(C)C)nc1C(=O)O.
What is the InChIKey of 2-[(1R)-1-[[(2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The InChIKey is WOBPBHYGZYRIRL-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-15(2)11-21(30-22(33)13-27(4,5)6)25(34)31-20(24-29-16(3)23(32-24)26(35)36)12-17-14-28-19-10-8-7-9-18(17)19/h7-10,14-15,20-21,28H,11-13H2,1-6H3,(H,29,32)(H,30,33)(H,31,34)(H,35,36)/t20-,21+/m1/s1.
What are the key properties of 2-[(1R)-1-[[(2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
2-[(1R)-1-[[(2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid has a molecular weight of 495.62 g/mol, XLogP of 4.26, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[(2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 67777892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).