tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate

C34H55N3O5Si — CID 22847939

IUPACtert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate
SMILESCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(C)C)N[C@H](CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H55N3O5Si/c1-23(2)20-28(36-27(32(40)42-33(3,4)5)18-19-41-43(10,11)34(6,7)8)31(39)37-29(30(38)35-9)22-24-16-17-25-14-12-13-15-26(25)21-24/h12-17,21,23,27-29,36H,18-20,22H2,1-11H3,(H,35,38)(H,37,39)/t27-,28+,29+/m1/s1
InChIKeyCHJPWHUEYGTQRB-ULNSLHSMSA-N
MW613.92 g/mol
LogP5.74
Rot. Bonds14

About tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate

tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate (PubChem CID 22847939) has the molecular formula C34H55N3O5Si and a molecular weight of 613.92 g/mol. Its IUPAC name is tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate
PubChem CID22847939
Molecular FormulaC34H55N3O5Si
Molecular Weight613.92 g/mol
Exact Mass613.39
IUPAC Nametert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate
SMILESCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(C)C)N[C@H](CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H55N3O5Si/c1-23(2)20-28(36-27(32(40)42-33(3,4)5)18-19-41-43(10,11)34(6,7)8)31(39)37-29(30(38)35-9)22-24-16-17-25-14-12-13-15-26(25)21-24/h12-17,21,23,27-29,36H,18-20,22H2,1-11H3,(H,35,38)(H,37,39)/t27-,28+,29+/m1/s1
InChIKeyCHJPWHUEYGTQRB-ULNSLHSMSA-N
XLogP5.74
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.92
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-4-[bis(phenylmethoxycarbonyl)amino]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate
CID 10078561
tert-butyl (2R)-4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate
CID 22847948
N'-hydroxy-N-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 87854664
(2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(naphthalene-2-carbonylamino)butanoic acid
CID 10370227
tert-butyl (2R)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57119633
tert-butyl N-[(2R)-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]carbamate
CID 173193455
(2S)-4-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]pentanoic acid
CID 15172723
tert-butyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoate
CID 22847943
2-(methylamino)-N-[(2R)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-naphthalen-2-ylpropanamide
CID 140992725
tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315906
tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate
CID 10962426
tert-butyl (2S)-2-[[(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11007092

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate?
The IUPAC name of tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate (CID 22847939) is tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate.
What is the SMILES notation for tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate?
The canonical SMILES for tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate is CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(C)C)N[C@H](CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate?
The InChIKey is CHJPWHUEYGTQRB-ULNSLHSMSA-N. The full InChI is InChI=1S/C34H55N3O5Si/c1-23(2)20-28(36-27(32(40)42-33(3,4)5)18-19-41-43(10,11)34(6,7)8)31(39)37-29(30(38)35-9)22-24-16-17-25-14-12-13-15-26(25)21-24/h12-17,21,23,27-29,36H,18-20,22H2,1-11H3,(H,35,38)(H,37,39)/t27-,28+,29+/m1/s1.
What are the key properties of tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate?
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate has a molecular weight of 613.92 g/mol, XLogP of 5.74, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate is sourced from PubChem (CID 22847939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).