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

C35H38N6O6 — CID 57041321

IUPAC2-(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
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)(c1ccc2ccccc2c1)c1ncc[nH]1
InChIInChI=1S/C35H38N6O6/c1-33(2,3)47-32(46)41-34(4,5)30(43)39-27(19-23-20-38-26-13-9-8-12-25(23)26)28(42)40-35(31(44)45,29-36-16-17-37-29)24-15-14-21-10-6-7-11-22(21)18-24/h6-18,20,27,38H,19H2,1-5H3,(H,36,37)(H,39,43)(H,40,42)(H,41,46)(H,44,45)/t27-,35?/m1/s1
InChIKeyFDORECJCZNQKDM-SDTLAYBJSA-N
MW638.73 g/mol
LogP4.52
Rot. Bonds10

About 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

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 (PubChem CID 57041321) has the molecular formula C35H38N6O6 and a molecular weight of 638.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID57041321
Molecular FormulaC35H38N6O6
Molecular Weight638.73 g/mol
Exact Mass638.29
IUPAC Name2-(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
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)(c1ccc2ccccc2c1)c1ncc[nH]1
InChIInChI=1S/C35H38N6O6/c1-33(2,3)47-32(46)41-34(4,5)30(43)39-27(19-23-20-38-26-13-9-8-12-25(23)26)28(42)40-35(31(44)45,29-36-16-17-37-29)24-15-14-21-10-6-7-11-22(21)18-24/h6-18,20,27,38H,19H2,1-5H3,(H,36,37)(H,39,43)(H,40,42)(H,41,46)(H,44,45)/t27-,35?/m1/s1
InChIKeyFDORECJCZNQKDM-SDTLAYBJSA-N
XLogP4.52
TPSA178.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.73
LogP ≤ 54.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 10676757
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
(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 10532990
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
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
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioic acid
CID 91287031
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)(c1ccc2ccccc2c1)c1ncc[nH]1.
What is the InChIKey of 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?
The InChIKey is FDORECJCZNQKDM-SDTLAYBJSA-N. The full InChI is InChI=1S/C35H38N6O6/c1-33(2,3)47-32(46)41-34(4,5)30(43)39-27(19-23-20-38-26-13-9-8-12-25(23)26)28(42)40-35(31(44)45,29-36-16-17-37-29)24-15-14-21-10-6-7-11-22(21)18-24/h6-18,20,27,38H,19H2,1-5H3,(H,36,37)(H,39,43)(H,40,42)(H,41,46)(H,44,45)/t27-,35?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 638.73 g/mol, XLogP of 4.52, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57041321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).