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

C28H37N5O5 — CID 10697377

IUPAC2-[(1R)-1-[[(2S)-2-(cyclopentylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
SMILESCc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCC2)nc1C(=O)O
InChIInChI=1S/C28H37N5O5/c1-16(2)13-21(31-28(37)29-19-9-5-6-10-19)25(34)30-22(26-32-24(27(35)36)17(3)38-26)14-18-15-33(4)23-12-8-7-11-20(18)23/h7-8,11-12,15-16,19,21-22H,5-6,9-10,13-14H2,1-4H3,(H,30,34)(H,35,36)(H2,29,31,37)/t21-,22+/m0/s1
InChIKeyPNGMJLBWDFGXTE-FCHUYYIVSA-N
MW523.63 g/mol
LogP4.23
Rot. Bonds10

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

2-[(1R)-1-[[(2S)-2-(cyclopentylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid (PubChem CID 10697377) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2S)-2-(cyclopentylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R)-1-[[(2S)-2-(cyclopentylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
PubChem CID10697377
Molecular FormulaC28H37N5O5
Molecular Weight523.63 g/mol
Exact Mass523.28
IUPAC Name2-[(1R)-1-[[(2S)-2-(cyclopentylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
SMILESCc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCC2)nc1C(=O)O
InChIInChI=1S/C28H37N5O5/c1-16(2)13-21(31-28(37)29-19-9-5-6-10-19)25(34)30-22(26-32-24(27(35)36)17(3)38-26)14-18-15-33(4)23-12-8-7-11-20(18)23/h7-8,11-12,15-16,19,21-22H,5-6,9-10,13-14H2,1-4H3,(H,30,34)(H,35,36)(H2,29,31,37)/t21-,22+/m0/s1
InChIKeyPNGMJLBWDFGXTE-FCHUYYIVSA-N
XLogP4.23
TPSA138.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(1R)-1-[[(2S)-2-(cyclopentylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-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-(cyclopentylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(1R)-1-[[(2S)-2-(cyclopentylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid (CID 10697377) is 2-[(1R)-1-[[(2S)-2-(cyclopentylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R)-1-[[(2S)-2-(cyclopentylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R)-1-[[(2S)-2-(cyclopentylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid is Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCC2)nc1C(=O)O.
What is the InChIKey of 2-[(1R)-1-[[(2S)-2-(cyclopentylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is PNGMJLBWDFGXTE-FCHUYYIVSA-N. The full InChI is InChI=1S/C28H37N5O5/c1-16(2)13-21(31-28(37)29-19-9-5-6-10-19)25(34)30-22(26-32-24(27(35)36)17(3)38-26)14-18-15-33(4)23-12-8-7-11-20(18)23/h7-8,11-12,15-16,19,21-22H,5-6,9-10,13-14H2,1-4H3,(H,30,34)(H,35,36)(H2,29,31,37)/t21-,22+/m0/s1.
What are the key properties of 2-[(1R)-1-[[(2S)-2-(cyclopentylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
2-[(1R)-1-[[(2S)-2-(cyclopentylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 523.63 g/mol, XLogP of 4.23, 10 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-(cyclopentylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 10697377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).