tert-butyl (2S)-3-[3-[(5S)-3-[2-[[(2R)-2,5-dihydro-1H-imidazol-2-yl]amino]ethyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate

C26H38N6O6 — CID 57153637

IUPACtert-butyl (2S)-3-[3-[(5S)-3-[2-[[(2R)-2,5-dihydro-1H-imidazol-2-yl]amino]ethyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](CNC(=O)CC[C@H]1C=C(CCN[C@H]2N=CCN2)NO1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H38N6O6/c1-26(2,3)37-23(34)21(31-25(35)36-17-18-7-5-4-6-8-18)16-30-22(33)10-9-20-15-19(32-38-20)11-12-27-24-28-13-14-29-24/h4-8,13,15,20-21,24,27,29,32H,9-12,14,16-17H2,1-3H3,(H,30,33)(H,31,35)/t20-,21-,24-/m0/s1
InChIKeyVGTGBYSMZOSEOD-HFMPRLQTSA-N
MW530.63 g/mol
LogP1.24
Rot. Bonds13

About tert-butyl (2S)-3-[3-[(5S)-3-[2-[[(2R)-2,5-dihydro-1H-imidazol-2-yl]amino]ethyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl (2S)-3-[3-[(5S)-3-[2-[[(2R)-2,5-dihydro-1H-imidazol-2-yl]amino]ethyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 57153637) has the molecular formula C26H38N6O6 and a molecular weight of 530.63 g/mol. Its IUPAC name is tert-butyl (2S)-3-[3-[(5S)-3-[2-[[(2R)-2,5-dihydro-1H-imidazol-2-yl]amino]ethyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[3-[(5S)-3-[2-[[(2R)-2,5-dihydro-1H-imidazol-2-yl]amino]ethyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID57153637
Molecular FormulaC26H38N6O6
Molecular Weight530.63 g/mol
Exact Mass530.29
IUPAC Nametert-butyl (2S)-3-[3-[(5S)-3-[2-[[(2R)-2,5-dihydro-1H-imidazol-2-yl]amino]ethyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](CNC(=O)CC[C@H]1C=C(CCN[C@H]2N=CCN2)NO1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H38N6O6/c1-26(2,3)37-23(34)21(31-25(35)36-17-18-7-5-4-6-8-18)16-30-22(33)10-9-20-15-19(32-38-20)11-12-27-24-28-13-14-29-24/h4-8,13,15,20-21,24,27,29,32H,9-12,14,16-17H2,1-3H3,(H,30,33)(H,31,35)/t20-,21-,24-/m0/s1
InChIKeyVGTGBYSMZOSEOD-HFMPRLQTSA-N
XLogP1.24
TPSA151.41 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S)-3-[3-[(5S)-3-[2-[[(2R)-2,5-dihydro-1H-imidazol-2-yl]amino]ethyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
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(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 135285136
tert-butyl 2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate
CID 155797460
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
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CID 67681906
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
CID 150767368
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[3-[(5S)-3-[2-[[(2R)-2,5-dihydro-1H-imidazol-2-yl]amino]ethyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-[3-[(5S)-3-[2-[[(2R)-2,5-dihydro-1H-imidazol-2-yl]amino]ethyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate (CID 57153637) is tert-butyl (2S)-3-[3-[(5S)-3-[2-[[(2R)-2,5-dihydro-1H-imidazol-2-yl]amino]ethyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[3-[(5S)-3-[2-[[(2R)-2,5-dihydro-1H-imidazol-2-yl]amino]ethyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-[3-[(5S)-3-[2-[[(2R)-2,5-dihydro-1H-imidazol-2-yl]amino]ethyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)[C@H](CNC(=O)CC[C@H]1C=C(CCN[C@H]2N=CCN2)NO1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-3-[3-[(5S)-3-[2-[[(2R)-2,5-dihydro-1H-imidazol-2-yl]amino]ethyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is VGTGBYSMZOSEOD-HFMPRLQTSA-N. The full InChI is InChI=1S/C26H38N6O6/c1-26(2,3)37-23(34)21(31-25(35)36-17-18-7-5-4-6-8-18)16-30-22(33)10-9-20-15-19(32-38-20)11-12-27-24-28-13-14-29-24/h4-8,13,15,20-21,24,27,29,32H,9-12,14,16-17H2,1-3H3,(H,30,33)(H,31,35)/t20-,21-,24-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[3-[(5S)-3-[2-[[(2R)-2,5-dihydro-1H-imidazol-2-yl]amino]ethyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate?
tert-butyl (2S)-3-[3-[(5S)-3-[2-[[(2R)-2,5-dihydro-1H-imidazol-2-yl]amino]ethyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 530.63 g/mol, XLogP of 1.24, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[3-[(5S)-3-[2-[[(2R)-2,5-dihydro-1H-imidazol-2-yl]amino]ethyl]-2,5-dihydro-1,2-oxazol-5-yl]propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 57153637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).