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

C30H41N5O4 — CID 10626177

IUPAC2-[(1R)-1-[[(2S)-2-[(2-cyclohexylacetyl)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)NC(=O)CC2CCCCC2)nc1C(=O)O
InChIInChI=1S/C30H41N5O4/c1-18(2)14-24(32-26(36)15-20-10-6-5-7-11-20)29(37)33-23(28-31-19(3)27(34-28)30(38)39)16-21-17-35(4)25-13-9-8-12-22(21)25/h8-9,12-13,17-18,20,23-24H,5-7,10-11,14-16H2,1-4H3,(H,31,34)(H,32,36)(H,33,37)(H,38,39)/t23-,24+/m1/s1
InChIKeyWDJALAMRYSCDQD-RPWUZVMVSA-N
MW535.69 g/mol
LogP4.81
Rot. Bonds11

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

2-[(1R)-1-[[(2S)-2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid (PubChem CID 10626177) has the molecular formula C30H41N5O4 and a molecular weight of 535.69 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2S)-2-[(2-cyclohexylacetyl)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-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid
PubChem CID10626177
Molecular FormulaC30H41N5O4
Molecular Weight535.69 g/mol
Exact Mass535.32
IUPAC Name2-[(1R)-1-[[(2S)-2-[(2-cyclohexylacetyl)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)NC(=O)CC2CCCCC2)nc1C(=O)O
InChIInChI=1S/C30H41N5O4/c1-18(2)14-24(32-26(36)15-20-10-6-5-7-11-20)29(37)33-23(28-31-19(3)27(34-28)30(38)39)16-21-17-35(4)25-13-9-8-12-22(21)25/h8-9,12-13,17-18,20,23-24H,5-7,10-11,14-16H2,1-4H3,(H,31,34)(H,32,36)(H,33,37)(H,38,39)/t23-,24+/m1/s1
InChIKeyWDJALAMRYSCDQD-RPWUZVMVSA-N
XLogP4.81
TPSA129.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[(1R)-1-[[(2S)-2-[(2-cyclohexylacetyl)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-[(2-cyclohexylacetyl)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-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid (CID 10626177) is 2-[(1R)-1-[[(2S)-2-[(2-cyclohexylacetyl)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-[(2-cyclohexylacetyl)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-[(2-cyclohexylacetyl)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)NC(=O)CC2CCCCC2)nc1C(=O)O.
What is the InChIKey of 2-[(1R)-1-[[(2S)-2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The InChIKey is WDJALAMRYSCDQD-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H41N5O4/c1-18(2)14-24(32-26(36)15-20-10-6-5-7-11-20)29(37)33-23(28-31-19(3)27(34-28)30(38)39)16-21-17-35(4)25-13-9-8-12-22(21)25/h8-9,12-13,17-18,20,23-24H,5-7,10-11,14-16H2,1-4H3,(H,31,34)(H,32,36)(H,33,37)(H,38,39)/t23-,24+/m1/s1.
What are the key properties of 2-[(1R)-1-[[(2S)-2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
2-[(1R)-1-[[(2S)-2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid has a molecular weight of 535.69 g/mol, XLogP of 4.81, 11 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-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 10626177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).