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

C30H42N6O4 — CID 10769025

IUPAC5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCC(C)CC2)nc1C(=O)O
InChIInChI=1S/C30H42N6O4/c1-17(2)14-24(34-30(40)32-21-12-10-18(3)11-13-21)28(37)33-23(27-31-19(4)26(35-27)29(38)39)15-20-16-36(5)25-9-7-6-8-22(20)25/h6-9,16-18,21,23-24H,10-15H2,1-5H3,(H,31,35)(H,33,37)(H,38,39)(H2,32,34,40)/t18?,21?,23-,24+/m1/s1
InChIKeyNOWOXBNBLMDHNY-VJZJYSEDSA-N
MW550.70 g/mol
LogP4.60
Rot. Bonds10

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

5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylic acid (PubChem CID 10769025) has the molecular formula C30H42N6O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylic acid
PubChem CID10769025
Molecular FormulaC30H42N6O4
Molecular Weight550.70 g/mol
Exact Mass550.33
IUPAC Name5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCC(C)CC2)nc1C(=O)O
InChIInChI=1S/C30H42N6O4/c1-17(2)14-24(34-30(40)32-21-12-10-18(3)11-13-21)28(37)33-23(27-31-19(4)26(35-27)29(38)39)15-20-16-36(5)25-9-7-6-8-22(20)25/h6-9,16-18,21,23-24H,10-15H2,1-5H3,(H,31,35)(H,33,37)(H,38,39)(H2,32,34,40)/t18?,21?,23-,24+/m1/s1
InChIKeyNOWOXBNBLMDHNY-VJZJYSEDSA-N
XLogP4.60
TPSA141.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylic acid (CID 10769025) is 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylic acid is Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCC(C)CC2)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylic acid?
The InChIKey is NOWOXBNBLMDHNY-VJZJYSEDSA-N. The full InChI is InChI=1S/C30H42N6O4/c1-17(2)14-24(34-30(40)32-21-12-10-18(3)11-13-21)28(37)33-23(27-31-19(4)26(35-27)29(38)39)15-20-16-36(5)25-9-7-6-8-22(20)25/h6-9,16-18,21,23-24H,10-15H2,1-5H3,(H,31,35)(H,33,37)(H,38,39)(H2,32,34,40)/t18?,21?,23-,24+/m1/s1.
What are the key properties of 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylic acid?
5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylic acid has a molecular weight of 550.70 g/mol, XLogP of 4.60, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 10769025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).