4-[[(2S,3S)-3-[[3-(1H-indol-3-yl)-2-methyl-1-[[(4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propyl]amino]-2-phenyloxiran-2-yl]amino]-4-oxobut-2-enoic acid

C35H42N4O6 — CID 56984792

IUPAC4-[[(2S,3S)-3-[[3-(1H-indol-3-yl)-2-methyl-1-[[(4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propyl]amino]-2-phenyloxiran-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCC(Cc1c[nH]c2ccccc12)C(NC(=O)OC1C[C@@H]2CCC1(C)C2(C)C)N[C@H]1O[C@@]1(NC(=O)C=CC(=O)O)c1ccccc1
InChIInChI=1S/C35H42N4O6/c1-21(18-22-20-36-26-13-9-8-12-25(22)26)30(38-32(43)44-27-19-24-16-17-34(27,4)33(24,2)3)37-31-35(45-31,23-10-6-5-7-11-23)39-28(40)14-15-29(41)42/h5-15,20-21,24,27,30-31,36-37H,16-19H2,1-4H3,(H,38,43)(H,39,40)(H,41,42)/t21?,24-,27?,30?,31-,34?,35-/m0/s1
InChIKeyZRJYLOPXSZSAEI-BHUUTXMDSA-N
MW614.74 g/mol
LogP5.17
Rot. Bonds11

About 4-[[(2S,3S)-3-[[3-(1H-indol-3-yl)-2-methyl-1-[[(4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propyl]amino]-2-phenyloxiran-2-yl]amino]-4-oxobut-2-enoic acid

4-[[(2S,3S)-3-[[3-(1H-indol-3-yl)-2-methyl-1-[[(4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propyl]amino]-2-phenyloxiran-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 56984792) has the molecular formula C35H42N4O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is 4-[[(2S,3S)-3-[[3-(1H-indol-3-yl)-2-methyl-1-[[(4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propyl]amino]-2-phenyloxiran-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[(2S,3S)-3-[[3-(1H-indol-3-yl)-2-methyl-1-[[(4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propyl]amino]-2-phenyloxiran-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID56984792
Molecular FormulaC35H42N4O6
Molecular Weight614.74 g/mol
Exact Mass614.31
IUPAC Name4-[[(2S,3S)-3-[[3-(1H-indol-3-yl)-2-methyl-1-[[(4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propyl]amino]-2-phenyloxiran-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCC(Cc1c[nH]c2ccccc12)C(NC(=O)OC1C[C@@H]2CCC1(C)C2(C)C)N[C@H]1O[C@@]1(NC(=O)C=CC(=O)O)c1ccccc1
InChIInChI=1S/C35H42N4O6/c1-21(18-22-20-36-26-13-9-8-12-25(22)26)30(38-32(43)44-27-19-24-16-17-34(27,4)33(24,2)3)37-31-35(45-31,23-10-6-5-7-11-23)39-28(40)14-15-29(41)42/h5-15,20-21,24,27,30-31,36-37H,16-19H2,1-4H3,(H,38,43)(H,39,40)(H,41,42)/t21?,24-,27?,30?,31-,34?,35-/m0/s1
InChIKeyZRJYLOPXSZSAEI-BHUUTXMDSA-N
XLogP5.17
TPSA145.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 55.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[[(2S,3S)-3-[[3-(1H-indol-3-yl)-2-methyl-1-[[(4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propyl]amino]-2-phenyloxiran-2-yl]amino]-4-oxobut-2-enoic acid 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

4-[[(1R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;hydrate
CID 118719083
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-(3-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 173338721
4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]penta-2,4-dienoic acid
CID 87060059
(E)-but-2-enedioic acid;2-deuterio-2-(1H-indol-3-yl)-N,N-dimethylethanamine
CID 175846616
(E)-4-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-4-oxobut-2-enoate
CID 6998653
methyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate
CID 6161985
(Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine
CID 5380391
2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride
CID 68785177
2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide
CID 582689
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-3-[[3-(1H-indol-3-yl)-2-methyl-1-[[(4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propyl]amino]-2-phenyloxiran-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[(2S,3S)-3-[[3-(1H-indol-3-yl)-2-methyl-1-[[(4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propyl]amino]-2-phenyloxiran-2-yl]amino]-4-oxobut-2-enoic acid (CID 56984792) is 4-[[(2S,3S)-3-[[3-(1H-indol-3-yl)-2-methyl-1-[[(4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propyl]amino]-2-phenyloxiran-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[(2S,3S)-3-[[3-(1H-indol-3-yl)-2-methyl-1-[[(4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propyl]amino]-2-phenyloxiran-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[(2S,3S)-3-[[3-(1H-indol-3-yl)-2-methyl-1-[[(4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propyl]amino]-2-phenyloxiran-2-yl]amino]-4-oxobut-2-enoic acid is CC(Cc1c[nH]c2ccccc12)C(NC(=O)OC1C[C@@H]2CCC1(C)C2(C)C)N[C@H]1O[C@@]1(NC(=O)C=CC(=O)O)c1ccccc1.
What is the InChIKey of 4-[[(2S,3S)-3-[[3-(1H-indol-3-yl)-2-methyl-1-[[(4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propyl]amino]-2-phenyloxiran-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is ZRJYLOPXSZSAEI-BHUUTXMDSA-N. The full InChI is InChI=1S/C35H42N4O6/c1-21(18-22-20-36-26-13-9-8-12-25(22)26)30(38-32(43)44-27-19-24-16-17-34(27,4)33(24,2)3)37-31-35(45-31,23-10-6-5-7-11-23)39-28(40)14-15-29(41)42/h5-15,20-21,24,27,30-31,36-37H,16-19H2,1-4H3,(H,38,43)(H,39,40)(H,41,42)/t21?,24-,27?,30?,31-,34?,35-/m0/s1.
What are the key properties of 4-[[(2S,3S)-3-[[3-(1H-indol-3-yl)-2-methyl-1-[[(4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propyl]amino]-2-phenyloxiran-2-yl]amino]-4-oxobut-2-enoic acid?
4-[[(2S,3S)-3-[[3-(1H-indol-3-yl)-2-methyl-1-[[(4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propyl]amino]-2-phenyloxiran-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 614.74 g/mol, XLogP of 5.17, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S)-3-[[3-(1H-indol-3-yl)-2-methyl-1-[[(4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propyl]amino]-2-phenyloxiran-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 56984792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).