methyl 3-[[2-[2-aminopropanoyl(methyl)amino]-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate

C34H49BrN4O5Si — CID 73311177

IUPACmethyl 3-[[2-[2-aminopropanoyl(methyl)amino]-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate
SMILESCOC(=O)CC(NC(=O)C(Cc1c(Br)[nH]c2ccccc12)N(C)C(=O)C(C)N)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C34H49BrN4O5Si/c1-20(2)45(21(3)4,22(5)6)44-25-16-14-24(15-17-25)29(19-31(40)43-9)38-33(41)30(39(8)34(42)23(7)36)18-27-26-12-10-11-13-28(26)37-32(27)35/h10-17,20-23,29-30,37H,18-19,36H2,1-9H3,(H,38,41)
InChIKeyGBCGZTPBYNLMLW-UHFFFAOYSA-N
MW701.78 g/mol
LogP6.62
Rot. Bonds14

About methyl 3-[[2-[2-aminopropanoyl(methyl)amino]-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate

methyl 3-[[2-[2-aminopropanoyl(methyl)amino]-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate (PubChem CID 73311177) has the molecular formula C34H49BrN4O5Si and a molecular weight of 701.78 g/mol. Its IUPAC name is methyl 3-[[2-[2-aminopropanoyl(methyl)amino]-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-aminopropanoyl(methyl)amino]-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate
PubChem CID73311177
Molecular FormulaC34H49BrN4O5Si
Molecular Weight701.78 g/mol
Exact Mass700.27
IUPAC Namemethyl 3-[[2-[2-aminopropanoyl(methyl)amino]-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate
SMILESCOC(=O)CC(NC(=O)C(Cc1c(Br)[nH]c2ccccc12)N(C)C(=O)C(C)N)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C34H49BrN4O5Si/c1-20(2)45(21(3)4,22(5)6)44-25-16-14-24(15-17-25)29(19-31(40)43-9)38-33(41)30(39(8)34(42)23(7)36)18-27-26-12-10-11-13-28(26)37-32(27)35/h10-17,20-23,29-30,37H,18-19,36H2,1-9H3,(H,38,41)
InChIKeyGBCGZTPBYNLMLW-UHFFFAOYSA-N
XLogP6.62
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.78
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-[[(2S)-2-[[(2R)-2-aminopropanoyl]-methylamino]-3-[(2S)-2-bromo-2H-indol-3-yl]propanoyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate
CID 125358745
1-O-tert-butyl 4-O-methyl (2R)-2-[[(2R)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]butanedioate
CID 10742896
methyl 2-(2-bromo-1H-indol-3-yl)acetate
CID 27281283
(2R)-1-(2-bromo-1H-indol-3-yl)-N,N-dimethylpropan-2-amine
CID 157042536
prop-2-enyl (E)-7-[(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-3-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]oxy-4-methylhept-4-enoate
CID 140693487
ethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate
CID 15343755
methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
CID 119318306
methyl (3R)-3-[[(2R)-2-methylbutanoyl]amino]-3-phenylpropanoate
CID 95271907
methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate
CID 95933777
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 40855593
(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(4-methoxyphenyl)ethyl]propanamide
CID 119956362
methyl 3-(4-methoxyphenyl)-3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]propanoate
CID 134015779

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-aminopropanoyl(methyl)amino]-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate?
The IUPAC name of methyl 3-[[2-[2-aminopropanoyl(methyl)amino]-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate (CID 73311177) is methyl 3-[[2-[2-aminopropanoyl(methyl)amino]-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate.
What is the SMILES notation for methyl 3-[[2-[2-aminopropanoyl(methyl)amino]-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate?
The canonical SMILES for methyl 3-[[2-[2-aminopropanoyl(methyl)amino]-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate is COC(=O)CC(NC(=O)C(Cc1c(Br)[nH]c2ccccc12)N(C)C(=O)C(C)N)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1.
What is the InChIKey of methyl 3-[[2-[2-aminopropanoyl(methyl)amino]-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate?
The InChIKey is GBCGZTPBYNLMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49BrN4O5Si/c1-20(2)45(21(3)4,22(5)6)44-25-16-14-24(15-17-25)29(19-31(40)43-9)38-33(41)30(39(8)34(42)23(7)36)18-27-26-12-10-11-13-28(26)37-32(27)35/h10-17,20-23,29-30,37H,18-19,36H2,1-9H3,(H,38,41).
What are the key properties of methyl 3-[[2-[2-aminopropanoyl(methyl)amino]-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate?
methyl 3-[[2-[2-aminopropanoyl(methyl)amino]-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate has a molecular weight of 701.78 g/mol, XLogP of 6.62, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-aminopropanoyl(methyl)amino]-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate is sourced from PubChem (CID 73311177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).