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

C30H42N6O4 — CID 10578601

IUPAC2-[(1R)-1-[[(2S)-2-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)N(C)C(=O)NC2CCCCC2)nc1C(=O)O
InChIInChI=1S/C30H42N6O4/c1-18(2)15-25(36(5)30(40)32-21-11-7-6-8-12-21)28(37)33-23(27-31-19(3)26(34-27)29(38)39)16-20-17-35(4)24-14-10-9-13-22(20)24/h9-10,13-14,17-18,21,23,25H,6-8,11-12,15-16H2,1-5H3,(H,31,34)(H,32,40)(H,33,37)(H,38,39)/t23-,25+/m1/s1
InChIKeyGGGSQHCWNBTLSJ-NOZRDPDXSA-N
MW550.70 g/mol
LogP4.70
Rot. Bonds10

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

2-[(1R)-1-[[(2S)-2-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid (PubChem CID 10578601) has the molecular formula C30H42N6O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2S)-2-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R)-1-[[(2S)-2-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid
PubChem CID10578601
Molecular FormulaC30H42N6O4
Molecular Weight550.70 g/mol
Exact Mass550.33
IUPAC Name2-[(1R)-1-[[(2S)-2-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)N(C)C(=O)NC2CCCCC2)nc1C(=O)O
InChIInChI=1S/C30H42N6O4/c1-18(2)15-25(36(5)30(40)32-21-11-7-6-8-12-21)28(37)33-23(27-31-19(3)26(34-27)29(38)39)16-20-17-35(4)24-14-10-9-13-22(20)24/h9-10,13-14,17-18,21,23,25H,6-8,11-12,15-16H2,1-5H3,(H,31,34)(H,32,40)(H,33,37)(H,38,39)/t23-,25+/m1/s1
InChIKeyGGGSQHCWNBTLSJ-NOZRDPDXSA-N
XLogP4.70
TPSA132.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[(1R)-1-[[(2S)-2-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[(2S)-2-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-[(1R)-1-[[(2S)-2-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid (CID 10578601) is 2-[(1R)-1-[[(2S)-2-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R)-1-[[(2S)-2-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R)-1-[[(2S)-2-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid is Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)N(C)C(=O)NC2CCCCC2)nc1C(=O)O.
What is the InChIKey of 2-[(1R)-1-[[(2S)-2-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The InChIKey is GGGSQHCWNBTLSJ-NOZRDPDXSA-N. The full InChI is InChI=1S/C30H42N6O4/c1-18(2)15-25(36(5)30(40)32-21-11-7-6-8-12-21)28(37)33-23(27-31-19(3)26(34-27)29(38)39)16-20-17-35(4)24-14-10-9-13-22(20)24/h9-10,13-14,17-18,21,23,25H,6-8,11-12,15-16H2,1-5H3,(H,31,34)(H,32,40)(H,33,37)(H,38,39)/t23-,25+/m1/s1.
What are the key properties of 2-[(1R)-1-[[(2S)-2-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
2-[(1R)-1-[[(2S)-2-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid has a molecular weight of 550.70 g/mol, XLogP of 4.70, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[(2S)-2-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 10578601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).