tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate

C34H54N6O9 — CID 134825774

IUPACtert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H54N6O9/c1-20(23(41)35-21(2)24(42)37-34(12,13)28(46)49-30(3,4)5)36-25(43)31(6,7)38-26(44)32(8,9)39-27(45)33(10,11)40-29(47)48-19-22-17-15-14-16-18-22/h14-18,20-21H,19H2,1-13H3,(H,35,41)(H,36,43)(H,37,42)(H,38,44)(H,39,45)(H,40,47)/t20-,21-/m0/s1
InChIKeyIPQUHEIOWHWDBS-SFTDATJTSA-N
MW690.84 g/mol
LogP1.73
Rot. Bonds14

About tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate

tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate (PubChem CID 134825774) has the molecular formula C34H54N6O9 and a molecular weight of 690.84 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
PubChem CID134825774
Molecular FormulaC34H54N6O9
Molecular Weight690.84 g/mol
Exact Mass690.40
IUPAC Nametert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H54N6O9/c1-20(23(41)35-21(2)24(42)37-34(12,13)28(46)49-30(3,4)5)36-25(43)31(6,7)38-26(44)32(8,9)39-27(45)33(10,11)40-29(47)48-19-22-17-15-14-16-18-22/h14-18,20-21H,19H2,1-13H3,(H,35,41)(H,36,43)(H,37,42)(H,38,44)(H,39,45)(H,40,47)/t20-,21-/m0/s1
InChIKeyIPQUHEIOWHWDBS-SFTDATJTSA-N
XLogP1.73
TPSA210.13 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 51.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl 2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 5256418
benzyl N-[(2R)-1-[[(2R)-1-[[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 45490426
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
methyl 2-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoate
CID 102079912
benzyl 5-[[1-[[1-[[1-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[[2-methyl-2-[2-[[2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]-5-oxopentanoate
CID 5250035
methyl 2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 102323639
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
tert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 10742920
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
benzyl (2S)-2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]propanoate
CID 69333311
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate (CID 134825774) is tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate is C[C@H](NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is IPQUHEIOWHWDBS-SFTDATJTSA-N. The full InChI is InChI=1S/C34H54N6O9/c1-20(23(41)35-21(2)24(42)37-34(12,13)28(46)49-30(3,4)5)36-25(43)31(6,7)38-26(44)32(8,9)39-27(45)33(10,11)40-29(47)48-19-22-17-15-14-16-18-22/h14-18,20-21H,19H2,1-13H3,(H,35,41)(H,36,43)(H,37,42)(H,38,44)(H,39,45)(H,40,47)/t20-,21-/m0/s1.
What are the key properties of tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?
tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 690.84 g/mol, XLogP of 1.73, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 134825774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).