2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(cyclohexylcarbamoyl)amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid

C30H41N5O5 — CID 67778040

IUPAC2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(cyclohexylcarbamoyl)amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
SMILESCCn1cc(C[C@H](c2nc(C(=O)O)c(C)o2)N(C(=O)NC2CCCCC2)C(=O)[C@@H](N)CC(C)C)c2ccccc21
InChIInChI=1S/C30H41N5O5/c1-5-34-17-20(22-13-9-10-14-24(22)34)16-25(27-33-26(29(37)38)19(4)40-27)35(28(36)23(31)15-18(2)3)30(39)32-21-11-7-6-8-12-21/h9-10,13-14,17-18,21,23,25H,5-8,11-12,15-16,31H2,1-4H3,(H,32,39)(H,37,38)/t23-,25+/m0/s1
InChIKeySWMSIVKBENUTIR-UKILVPOCSA-N
MW551.69 g/mol
LogP5.18
Rot. Bonds10

About 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(cyclohexylcarbamoyl)amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid

2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(cyclohexylcarbamoyl)amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid (PubChem CID 67778040) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(cyclohexylcarbamoyl)amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(cyclohexylcarbamoyl)amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
PubChem CID67778040
Molecular FormulaC30H41N5O5
Molecular Weight551.69 g/mol
Exact Mass551.31
IUPAC Name2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(cyclohexylcarbamoyl)amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
SMILESCCn1cc(C[C@H](c2nc(C(=O)O)c(C)o2)N(C(=O)NC2CCCCC2)C(=O)[C@@H](N)CC(C)C)c2ccccc21
InChIInChI=1S/C30H41N5O5/c1-5-34-17-20(22-13-9-10-14-24(22)34)16-25(27-33-26(29(37)38)19(4)40-27)35(28(36)23(31)15-18(2)3)30(39)32-21-11-7-6-8-12-21/h9-10,13-14,17-18,21,23,25H,5-8,11-12,15-16,31H2,1-4H3,(H,32,39)(H,37,38)/t23-,25+/m0/s1
InChIKeySWMSIVKBENUTIR-UKILVPOCSA-N
XLogP5.18
TPSA143.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(cyclohexylcarbamoyl)amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(cyclohexylcarbamoyl)amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(cyclohexylcarbamoyl)amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid (CID 67778040) is 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(cyclohexylcarbamoyl)amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(cyclohexylcarbamoyl)amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(cyclohexylcarbamoyl)amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid is CCn1cc(C[C@H](c2nc(C(=O)O)c(C)o2)N(C(=O)NC2CCCCC2)C(=O)[C@@H](N)CC(C)C)c2ccccc21.
What is the InChIKey of 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(cyclohexylcarbamoyl)amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is SWMSIVKBENUTIR-UKILVPOCSA-N. The full InChI is InChI=1S/C30H41N5O5/c1-5-34-17-20(22-13-9-10-14-24(22)34)16-25(27-33-26(29(37)38)19(4)40-27)35(28(36)23(31)15-18(2)3)30(39)32-21-11-7-6-8-12-21/h9-10,13-14,17-18,21,23,25H,5-8,11-12,15-16,31H2,1-4H3,(H,32,39)(H,37,38)/t23-,25+/m0/s1.
What are the key properties of 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(cyclohexylcarbamoyl)amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(cyclohexylcarbamoyl)amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 551.69 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(cyclohexylcarbamoyl)amino]-2-(1-ethylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 67778040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).