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

C30H42N6O4 — CID 10721386

IUPAC2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCCn1cc(C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)c2nc(C(=O)O)c(C)[nH]2)c2ccccc21
InChIInChI=1S/C30H42N6O4/c1-5-36-17-20(22-13-9-10-14-25(22)36)16-23(27-31-19(4)26(35-27)29(38)39)33-28(37)24(15-18(2)3)34-30(40)32-21-11-7-6-8-12-21/h9-10,13-14,17-18,21,23-24H,5-8,11-12,15-16H2,1-4H3,(H,31,35)(H,33,37)(H,38,39)(H2,32,34,40)/t23-,24+/m1/s1
InChIKeyQBIDYURNSVUVBH-RPWUZVMVSA-N
MW550.70 g/mol
LogP4.84
Rot. Bonds11

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

2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid (PubChem CID 10721386) has the molecular formula C30H42N6O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid
PubChem CID10721386
Molecular FormulaC30H42N6O4
Molecular Weight550.70 g/mol
Exact Mass550.33
IUPAC Name2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCCn1cc(C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)c2nc(C(=O)O)c(C)[nH]2)c2ccccc21
InChIInChI=1S/C30H42N6O4/c1-5-36-17-20(22-13-9-10-14-25(22)36)16-23(27-31-19(4)26(35-27)29(38)39)33-28(37)24(15-18(2)3)34-30(40)32-21-11-7-6-8-12-21/h9-10,13-14,17-18,21,23-24H,5-8,11-12,15-16H2,1-4H3,(H,31,35)(H,33,37)(H,38,39)(H2,32,34,40)/t23-,24+/m1/s1
InChIKeyQBIDYURNSVUVBH-RPWUZVMVSA-N
XLogP4.84
TPSA141.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-ethylindol-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-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid (CID 10721386) is 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid is CCn1cc(C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)c2nc(C(=O)O)c(C)[nH]2)c2ccccc21.
What is the InChIKey of 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The InChIKey is QBIDYURNSVUVBH-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H42N6O4/c1-5-36-17-20(22-13-9-10-14-25(22)36)16-23(27-31-19(4)26(35-27)29(38)39)33-28(37)24(15-18(2)3)34-30(40)32-21-11-7-6-8-12-21/h9-10,13-14,17-18,21,23-24H,5-8,11-12,15-16H2,1-4H3,(H,31,35)(H,33,37)(H,38,39)(H2,32,34,40)/t23-,24+/m1/s1.
What are the key properties of 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid has a molecular weight of 550.70 g/mol, XLogP of 4.84, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 10721386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).