5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid

C33H39N5O5 — CID 67777531

IUPAC5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)C(CC(C)C)NC(=O)NC2CCCc3ccccc32)nc1C(=O)O
InChIInChI=1S/C33H39N5O5/c1-19(2)16-26(36-33(42)35-25-14-9-11-21-10-5-6-12-23(21)25)30(39)34-27(31-37-29(32(40)41)20(3)43-31)17-22-18-38(4)28-15-8-7-13-24(22)28/h5-8,10,12-13,15,18-19,25-27H,9,11,14,16-17H2,1-4H3,(H,34,39)(H,40,41)(H2,35,36,42)/t25?,26?,27-/m1/s1
InChIKeyLMXDEICEQNKLIC-WZDPVOGJSA-N
MW585.71 g/mol
LogP5.36
Rot. Bonds10

About 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid

5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 67777531) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid
PubChem CID67777531
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC Name5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)C(CC(C)C)NC(=O)NC2CCCc3ccccc32)nc1C(=O)O
InChIInChI=1S/C33H39N5O5/c1-19(2)16-26(36-33(42)35-25-14-9-11-21-10-5-6-12-23(21)25)30(39)34-27(31-37-29(32(40)41)20(3)43-31)17-22-18-38(4)28-15-8-7-13-24(22)28/h5-8,10,12-13,15,18-19,25-27H,9,11,14,16-17H2,1-4H3,(H,34,39)(H,40,41)(H2,35,36,42)/t25?,26?,27-/m1/s1
InChIKeyLMXDEICEQNKLIC-WZDPVOGJSA-N
XLogP5.36
TPSA138.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1R)-1-[[(2S)-2-(cycloheptylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
CID 10792782
5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid
CID 67777757
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
benzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate
CID 10604172
4-methyl-2-[[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]carbamoylamino]pentanoic acid
CID 42930788
(2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid
CID 944231
benzyl 2-[(1R)-1-[[(2S)-2-[(6-fluoro-2,3-dihydroindol-1-yl)oxycarbonyl]-3-methylbutanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate
CID 67767954
(2R)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid
CID 78988055
benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate
CID 10722631
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727064
ethyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxylate
CID 10650881
(2S)-2-amino-4-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide
CID 61155981

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid (CID 67777531) is 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid is Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)C(CC(C)C)NC(=O)NC2CCCc3ccccc32)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is LMXDEICEQNKLIC-WZDPVOGJSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-19(2)16-26(36-33(42)35-25-14-9-11-21-10-5-6-12-23(21)25)30(39)34-27(31-37-29(32(40)41)20(3)43-31)17-22-18-38(4)28-15-8-7-13-24(22)28/h5-8,10,12-13,15,18-19,25-27H,9,11,14,16-17H2,1-4H3,(H,34,39)(H,40,41)(H2,35,36,42)/t25?,26?,27-/m1/s1.
What are the key properties of 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid?
5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 585.71 g/mol, XLogP of 5.36, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 67777531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).