ethyl 2-[5-[[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-1H-imidazol-2-yl]-2-naphthalen-2-ylacetate

C37H42N6O6 — CID 20598862

IUPACethyl 2-[5-[[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-1H-imidazol-2-yl]-2-naphthalen-2-ylacetate
SMILESCCOC(=O)C(c1ccc2ccccc2c1)c1ncc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)[nH]1
InChIInChI=1S/C37H42N6O6/c1-7-48-33(45)30(24-17-16-22-12-8-9-13-23(22)18-24)31-39-21-29(41-31)42-32(44)28(19-25-20-38-27-15-11-10-14-26(25)27)40-34(46)37(5,6)43-35(47)49-36(2,3)4/h8-18,20-21,28,30,38H,7,19H2,1-6H3,(H,39,41)(H,40,46)(H,42,44)(H,43,47)/t28-,30?/m1/s1
InChIKeyOUCXCKMJITUQRZ-KFMIKNBQSA-N
MW666.78 g/mol
LogP5.71
Rot. Bonds11

About ethyl 2-[5-[[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-1H-imidazol-2-yl]-2-naphthalen-2-ylacetate

ethyl 2-[5-[[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-1H-imidazol-2-yl]-2-naphthalen-2-ylacetate (PubChem CID 20598862) has the molecular formula C37H42N6O6 and a molecular weight of 666.78 g/mol. Its IUPAC name is ethyl 2-[5-[[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-1H-imidazol-2-yl]-2-naphthalen-2-ylacetate.

Molecular Properties

Compound Nameethyl 2-[5-[[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-1H-imidazol-2-yl]-2-naphthalen-2-ylacetate
PubChem CID20598862
Molecular FormulaC37H42N6O6
Molecular Weight666.78 g/mol
Exact Mass666.32
IUPAC Nameethyl 2-[5-[[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-1H-imidazol-2-yl]-2-naphthalen-2-ylacetate
SMILESCCOC(=O)C(c1ccc2ccccc2c1)c1ncc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)[nH]1
InChIInChI=1S/C37H42N6O6/c1-7-48-33(45)30(24-17-16-22-12-8-9-13-23(22)18-24)31-39-21-29(41-31)42-32(44)28(19-25-20-38-27-15-11-10-14-26(25)27)40-34(46)37(5,6)43-35(47)49-36(2,3)4/h8-18,20-21,28,30,38H,7,19H2,1-6H3,(H,39,41)(H,40,46)(H,42,44)(H,43,47)/t28-,30?/m1/s1
InChIKeyOUCXCKMJITUQRZ-KFMIKNBQSA-N
XLogP5.71
TPSA167.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 55.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[5-[[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-1H-imidazol-2-yl]-2-naphthalen-2-ylacetate with MolForge

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Related Compounds

ethyl 2-[5-[[(2R)-2-[[2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-1H-imidazol-2-yl]-2-naphthalen-2-ylacetate
CID 54150827
tert-butyl N-[1-[[(2R)-1-[[(1S)-1-(ethoxycarbonylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 10963158
ethyl (2S)-2-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate
CID 54105178
2-(1H-imidazol-2-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-2-naphthalen-2-ylacetic acid
CID 57041321
tert-butyl N-[1-[[(2R)-1-[[(1S)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 10886330
tert-butyl N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 22252894
2-[4-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 20710833
tert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 92905906
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 58307928
methyl (2R)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 55938418

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-1H-imidazol-2-yl]-2-naphthalen-2-ylacetate?
The IUPAC name of ethyl 2-[5-[[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-1H-imidazol-2-yl]-2-naphthalen-2-ylacetate (CID 20598862) is ethyl 2-[5-[[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-1H-imidazol-2-yl]-2-naphthalen-2-ylacetate.
What is the SMILES notation for ethyl 2-[5-[[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-1H-imidazol-2-yl]-2-naphthalen-2-ylacetate?
The canonical SMILES for ethyl 2-[5-[[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-1H-imidazol-2-yl]-2-naphthalen-2-ylacetate is CCOC(=O)C(c1ccc2ccccc2c1)c1ncc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)[nH]1.
What is the InChIKey of ethyl 2-[5-[[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-1H-imidazol-2-yl]-2-naphthalen-2-ylacetate?
The InChIKey is OUCXCKMJITUQRZ-KFMIKNBQSA-N. The full InChI is InChI=1S/C37H42N6O6/c1-7-48-33(45)30(24-17-16-22-12-8-9-13-23(22)18-24)31-39-21-29(41-31)42-32(44)28(19-25-20-38-27-15-11-10-14-26(25)27)40-34(46)37(5,6)43-35(47)49-36(2,3)4/h8-18,20-21,28,30,38H,7,19H2,1-6H3,(H,39,41)(H,40,46)(H,42,44)(H,43,47)/t28-,30?/m1/s1.
What are the key properties of ethyl 2-[5-[[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-1H-imidazol-2-yl]-2-naphthalen-2-ylacetate?
ethyl 2-[5-[[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-1H-imidazol-2-yl]-2-naphthalen-2-ylacetate has a molecular weight of 666.78 g/mol, XLogP of 5.71, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-1H-imidazol-2-yl]-2-naphthalen-2-ylacetate is sourced from PubChem (CID 20598862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).