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

C37H42N6O6 — CID 54150827

IUPACethyl 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
SMILESCCOC(=O)C(c1ccc2ccccc2c1)c1ncc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N(C=O)OC(C)(C)C)[nH]1
InChIInChI=1S/C37H42N6O6/c1-7-48-34(46)31(25-17-16-23-12-8-9-13-24(23)18-25)32-39-21-30(41-32)42-33(45)29(19-26-20-38-28-15-11-10-14-27(26)28)40-35(47)37(5,6)43(22-44)49-36(2,3)4/h8-18,20-22,29,31,38H,7,19H2,1-6H3,(H,39,41)(H,40,47)(H,42,45)/t29-,31?/m1/s1
InChIKeyOHPRGPZQOVOUGK-FDOABKJOSA-N
MW666.78 g/mol
LogP5.37
Rot. Bonds13

About 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

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 (PubChem CID 54150827) has the molecular formula C37H42N6O6 and a molecular weight of 666.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID54150827
Molecular FormulaC37H42N6O6
Molecular Weight666.78 g/mol
Exact Mass666.32
IUPAC Nameethyl 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
SMILESCCOC(=O)C(c1ccc2ccccc2c1)c1ncc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N(C=O)OC(C)(C)C)[nH]1
InChIInChI=1S/C37H42N6O6/c1-7-48-34(46)31(25-17-16-23-12-8-9-13-24(23)18-25)32-39-21-30(41-32)42-33(45)29(19-26-20-38-28-15-11-10-14-27(26)28)40-35(47)37(5,6)43(22-44)49-36(2,3)4/h8-18,20-22,29,31,38H,7,19H2,1-6H3,(H,39,41)(H,40,47)(H,42,45)/t29-,31?/m1/s1
InChIKeyOHPRGPZQOVOUGK-FDOABKJOSA-N
XLogP5.37
TPSA158.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)-N-naphthalen-2-ylpropanamide
CID 7022352
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
methyl 2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 21027337
ethyl N-[(2R)-1-(2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 46499919
ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 40830371
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
2-(dimethylamino)-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 10940067
ethyl 3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 3674807
ethyl (2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 7033511
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-1-naphthalen-2-yl-2-oxoethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide;dihydrochloride
CID 20598880
[2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium
CID 57007606

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(c1ccc2ccccc2c1)c1ncc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N(C=O)OC(C)(C)C)[nH]1.
What is the InChIKey of 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?
The InChIKey is OHPRGPZQOVOUGK-FDOABKJOSA-N. The full InChI is InChI=1S/C37H42N6O6/c1-7-48-34(46)31(25-17-16-23-12-8-9-13-24(23)18-25)32-39-21-30(41-32)42-33(45)29(19-26-20-38-28-15-11-10-14-27(26)28)40-35(47)37(5,6)43(22-44)49-36(2,3)4/h8-18,20-22,29,31,38H,7,19H2,1-6H3,(H,39,41)(H,40,47)(H,42,45)/t29-,31?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 666.78 g/mol, XLogP of 5.37, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54150827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).