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

C34H49BrN4O5Si — CID 125358745

IUPACmethyl (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
SMILESCOC(=O)C[C@H](NC(=O)[C@H](CC1=c2ccccc2=N[C@H]1Br)N(C)C(=O)[C@@H](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/h10-17,20-23,29-30,32H,18-19,36H2,1-9H3,(H,38,41)/t23-,29+,30+,32-/m1/s1
InChIKeyJSUGMPNRWODQPA-INPBIOJESA-N
MW701.78 g/mol
LogP4.73
Rot. Bonds14

About 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

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 (PubChem CID 125358745) has the molecular formula C34H49BrN4O5Si and a molecular weight of 701.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID125358745
Molecular FormulaC34H49BrN4O5Si
Molecular Weight701.78 g/mol
Exact Mass700.27
IUPAC Namemethyl (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
SMILESCOC(=O)C[C@H](NC(=O)[C@H](CC1=c2ccccc2=N[C@H]1Br)N(C)C(=O)[C@@H](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/h10-17,20-23,29-30,32H,18-19,36H2,1-9H3,(H,38,41)/t23-,29+,30+,32-/m1/s1
InChIKeyJSUGMPNRWODQPA-INPBIOJESA-N
XLogP4.73
TPSA123.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.78
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
CID 119318306
methyl (3R)-3-(4-methoxyphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]propanoate
CID 97185103
methyl (3R)-3-[[(2R)-2-methylbutanoyl]amino]-3-phenylpropanoate
CID 95271907
methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 52534914
methyl 3-(4-methoxyphenyl)-3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]propanoate
CID 134015779
benzyl 2-[4-methoxy-4-oxo-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 20775652
methyl 3-anilino-3-(4-methoxyphenyl)propanoate
CID 146162562
3-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 61159315
methyl 3-[(3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 55565942
(3R)-3-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 129249183
methyl 3-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)carbamoylamino]-3-phenylpropanoate
CID 53190542

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@H](NC(=O)[C@H](CC1=c2ccccc2=N[C@H]1Br)N(C)C(=O)[C@@H](C)N)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is JSUGMPNRWODQPA-INPBIOJESA-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/h10-17,20-23,29-30,32H,18-19,36H2,1-9H3,(H,38,41)/t23-,29+,30+,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 701.78 g/mol, XLogP of 4.73, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125358745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).