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

C30H40N4O5 — CID 10602451

IUPAC2-[(1R)-1-[[(2S)-2-[(2-cyclohexylacetyl)amino]-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)CC2CCCCC2)nc1C(=O)O
InChIInChI=1S/C30H40N4O5/c1-18(2)14-23(31-26(35)15-20-10-6-5-7-11-20)28(36)32-24(29-33-27(30(37)38)19(3)39-29)16-21-17-34(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,31,35)(H,32,36)(H,37,38)/t23-,24+/m0/s1
InChIKeyUAYDAFZHDUZNPZ-BJKOFHAPSA-N
MW536.67 g/mol
LogP5.07
Rot. Bonds11

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

2-[(1R)-1-[[(2S)-2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid (PubChem CID 10602451) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 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-1,3-oxazole-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-1,3-oxazole-4-carboxylic acid
PubChem CID10602451
Molecular FormulaC30H40N4O5
Molecular Weight536.67 g/mol
Exact Mass536.30
IUPAC Name2-[(1R)-1-[[(2S)-2-[(2-cyclohexylacetyl)amino]-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)CC2CCCCC2)nc1C(=O)O
InChIInChI=1S/C30H40N4O5/c1-18(2)14-23(31-26(35)15-20-10-6-5-7-11-20)28(36)32-24(29-33-27(30(37)38)19(3)39-29)16-21-17-34(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,31,35)(H,32,36)(H,37,38)/t23-,24+/m0/s1
InChIKeyUAYDAFZHDUZNPZ-BJKOFHAPSA-N
XLogP5.07
TPSA126.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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
2-[(1R)-1-[[2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
CID 67777360
2-[(1R)-1-[[(2S)-2-[(4-hydroxycyclohexyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
CID 10650368
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
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
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
2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
CID 10603414
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
2-[[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]acetic acid
CID 138747672
ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]ethyl]-5-methyl-1,3-oxazole-4-carboxylate
CID 67778837
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
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

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-1,3-oxazole-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-1,3-oxazole-4-carboxylic acid (CID 10602451) is 2-[(1R)-1-[[(2S)-2-[(2-cyclohexylacetyl)amino]-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-[(2-cyclohexylacetyl)amino]-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-[(2-cyclohexylacetyl)amino]-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)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-1,3-oxazole-4-carboxylic acid?
The InChIKey is UAYDAFZHDUZNPZ-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-18(2)14-23(31-26(35)15-20-10-6-5-7-11-20)28(36)32-24(29-33-27(30(37)38)19(3)39-29)16-21-17-34(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,31,35)(H,32,36)(H,37,38)/t23-,24+/m0/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-1,3-oxazole-4-carboxylic acid?
2-[(1R)-1-[[(2S)-2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 536.67 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 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-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 10602451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).