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

C31H43N5O5 — CID 67777767

IUPAC2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-propylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
SMILESCCCn1cc(C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)c2nc(C(=O)O)c(C)o2)c2ccccc21
InChIInChI=1S/C31H43N5O5/c1-5-15-36-18-21(23-13-9-10-14-26(23)36)17-25(29-35-27(30(38)39)20(4)41-29)33-28(37)24(16-19(2)3)34-31(40)32-22-11-7-6-8-12-22/h9-10,13-14,18-19,22,24-25H,5-8,11-12,15-17H2,1-4H3,(H,33,37)(H,38,39)(H2,32,34,40)/t24-,25+/m0/s1
InChIKeyHTSOEKYVQWDZNS-LOSJGSFVSA-N
MW565.72 g/mol
LogP5.49
Rot. Bonds12

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

2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-propylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid (PubChem CID 67777767) has the molecular formula C31H43N5O5 and a molecular weight of 565.72 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-propylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-propylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
PubChem CID67777767
Molecular FormulaC31H43N5O5
Molecular Weight565.72 g/mol
Exact Mass565.33
IUPAC Name2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-propylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
SMILESCCCn1cc(C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)c2nc(C(=O)O)c(C)o2)c2ccccc21
InChIInChI=1S/C31H43N5O5/c1-5-15-36-18-21(23-13-9-10-14-26(23)36)17-25(29-35-27(30(38)39)20(4)41-29)33-28(37)24(16-19(2)3)34-31(40)32-22-11-7-6-8-12-22/h9-10,13-14,18-19,22,24-25H,5-8,11-12,15-17H2,1-4H3,(H,33,37)(H,38,39)(H2,32,34,40)/t24-,25+/m0/s1
InChIKeyHTSOEKYVQWDZNS-LOSJGSFVSA-N
XLogP5.49
TPSA138.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-propylindol-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-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-propylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-propylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid (CID 67777767) is 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-propylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-propylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-propylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid is CCCn1cc(C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)c2nc(C(=O)O)c(C)o2)c2ccccc21.
What is the InChIKey of 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-propylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is HTSOEKYVQWDZNS-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H43N5O5/c1-5-15-36-18-21(23-13-9-10-14-26(23)36)17-25(29-35-27(30(38)39)20(4)41-29)33-28(37)24(16-19(2)3)34-31(40)32-22-11-7-6-8-12-22/h9-10,13-14,18-19,22,24-25H,5-8,11-12,15-17H2,1-4H3,(H,33,37)(H,38,39)(H2,32,34,40)/t24-,25+/m0/s1.
What are the key properties of 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-propylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-propylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 565.72 g/mol, XLogP of 5.49, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-propylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 67777767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).