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

C29H38N4O5 — CID 67777360

IUPAC2-[(1R)-1-[[2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
SMILESCc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(CC(C)C)NC(=O)CC2CCCCC2)nc1C(=O)O
InChIInChI=1S/C29H38N4O5/c1-17(2)13-23(31-25(34)14-19-9-5-4-6-10-19)27(35)32-24(28-33-26(29(36)37)18(3)38-28)15-20-16-30-22-12-8-7-11-21(20)22/h7-8,11-12,16-17,19,23-24,30H,4-6,9-10,13-15H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)/t23?,24-/m1/s1
InChIKeyPGUPFTPPPXYIIL-XMMISQBUSA-N
MW522.65 g/mol
LogP5.06
Rot. Bonds11

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

2-[(1R)-1-[[2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid (PubChem CID 67777360) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[(1R)-1-[[2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R)-1-[[2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
PubChem CID67777360
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Name2-[(1R)-1-[[2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
SMILESCc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(CC(C)C)NC(=O)CC2CCCCC2)nc1C(=O)O
InChIInChI=1S/C29H38N4O5/c1-17(2)13-23(31-25(34)14-19-9-5-4-6-10-19)27(35)32-24(28-33-26(29(36)37)18(3)38-28)15-20-16-30-22-12-8-7-11-21(20)22/h7-8,11-12,16-17,19,23-24,30H,4-6,9-10,13-15H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)/t23?,24-/m1/s1
InChIKeyPGUPFTPPPXYIIL-XMMISQBUSA-N
XLogP5.06
TPSA137.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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
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
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
benzyl 2-[(1R)-1-[[(2S)-2-(diethylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate
CID 10793487
[(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 165382044
2-[(1R)-1-[[(2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid
CID 67777892
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
2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazole-4,5-dicarboxylic acid
CID 67778576
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-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 10840476

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 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) is 2-[(1R)-1-[[2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R)-1-[[2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R)-1-[[2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid is Cc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(CC(C)C)NC(=O)CC2CCCCC2)nc1C(=O)O.
What is the InChIKey of 2-[(1R)-1-[[2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is PGUPFTPPPXYIIL-XMMISQBUSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-17(2)13-23(31-25(34)14-19-9-5-4-6-10-19)27(35)32-24(28-33-26(29(36)37)18(3)38-28)15-20-16-30-22-12-8-7-11-21(20)22/h7-8,11-12,16-17,19,23-24,30H,4-6,9-10,13-15H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)/t23?,24-/m1/s1.
What are the key properties of 2-[(1R)-1-[[2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
2-[(1R)-1-[[2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 522.65 g/mol, XLogP of 5.06, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 67777360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).