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

C31H36N4O5 — CID 67778837

IUPACethyl 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
SMILESCCOC(=O)c1nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Cc2ccccc2)oc1C
InChIInChI=1S/C31H36N4O5/c1-5-39-31(38)28-20(4)40-30(35-28)26(17-22-18-32-24-14-10-9-13-23(22)24)34-29(37)25(15-19(2)3)33-27(36)16-21-11-7-6-8-12-21/h6-14,18-19,25-26,32H,5,15-17H2,1-4H3,(H,33,36)(H,34,37)/t25-,26+/m0/s1
InChIKeyAHEOQTMQCBZWFP-IZZNHLLZSA-N
MW544.65 g/mol
LogP4.81
Rot. Bonds12

About 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

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 (PubChem CID 67778837) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID67778837
Molecular FormulaC31H36N4O5
Molecular Weight544.65 g/mol
Exact Mass544.27
IUPAC Nameethyl 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
SMILESCCOC(=O)c1nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Cc2ccccc2)oc1C
InChIInChI=1S/C31H36N4O5/c1-5-39-31(38)28-20(4)40-30(35-28)26(17-22-18-32-24-14-10-9-13-23(22)24)34-29(37)25(15-19(2)3)33-27(36)16-21-11-7-6-8-12-21/h6-14,18-19,25-26,32H,5,15-17H2,1-4H3,(H,33,36)(H,34,37)/t25-,26+/m0/s1
InChIKeyAHEOQTMQCBZWFP-IZZNHLLZSA-N
XLogP4.81
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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-(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-(3,3-dimethylbutanoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid
CID 67777892
ethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-oxazole-4-carboxylate
CID 10544189
ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate
CID 10504704
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25232584
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 14308361
ethyl 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate
CID 67777652
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 25167895
ethyl N-[(2R)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 155266711

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Cc2ccccc2)oc1C.
What is the InChIKey of 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?
The InChIKey is AHEOQTMQCBZWFP-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-5-39-31(38)28-20(4)40-30(35-28)26(17-22-18-32-24-14-10-9-13-23(22)24)34-29(37)25(15-19(2)3)33-27(36)16-21-11-7-6-8-12-21/h6-14,18-19,25-26,32H,5,15-17H2,1-4H3,(H,33,36)(H,34,37)/t25-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 544.65 g/mol, XLogP of 4.81, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67778837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).