tert-butyl 2-[[(2S)-2-[[2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methyl-2-(trifluoromethyl)butanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate

C42H48F3N5O9 — CID 11593071

IUPACtert-butyl 2-[[(2S)-2-[[2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methyl-2-(trifluoromethyl)butanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate
SMILESCC(C)C(NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)(C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C42H48F3N5O9/c1-26(2)41(42(43,44)45,49-35(53)32(23-27-15-8-6-9-16-27)50-36(54)29-19-12-13-20-30(29)37(50)55)38(56)48-31(34(52)47-24-33(51)59-40(3,4)5)21-14-22-46-39(57)58-25-28-17-10-7-11-18-28/h6-13,15-20,26,31-32H,14,21-25H2,1-5H3,(H,46,57)(H,47,52)(H,48,56)(H,49,53)/t31-,32+,41?/m0/s1
InChIKeyGWOZRNJEIBDFMT-CYAWMCIHSA-N
MW823.87 g/mol
LogP4.62
Rot. Bonds17

About tert-butyl 2-[[(2S)-2-[[2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methyl-2-(trifluoromethyl)butanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate

tert-butyl 2-[[(2S)-2-[[2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methyl-2-(trifluoromethyl)butanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate (PubChem CID 11593071) has the molecular formula C42H48F3N5O9 and a molecular weight of 823.87 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-[[2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methyl-2-(trifluoromethyl)butanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-2-[[2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methyl-2-(trifluoromethyl)butanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate
PubChem CID11593071
Molecular FormulaC42H48F3N5O9
Molecular Weight823.87 g/mol
Exact Mass823.34
IUPAC Nametert-butyl 2-[[(2S)-2-[[2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methyl-2-(trifluoromethyl)butanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate
SMILESCC(C)C(NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)(C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C42H48F3N5O9/c1-26(2)41(42(43,44)45,49-35(53)32(23-27-15-8-6-9-16-27)50-36(54)29-19-12-13-20-30(29)37(50)55)38(56)48-31(34(52)47-24-33(51)59-40(3,4)5)21-14-22-46-39(57)58-25-28-17-10-7-11-18-28/h6-13,15-20,26,31-32H,14,21-25H2,1-5H3,(H,46,57)(H,47,52)(H,48,56)(H,49,53)/t31-,32+,41?/m0/s1
InChIKeyGWOZRNJEIBDFMT-CYAWMCIHSA-N
XLogP4.62
TPSA189.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500823.87
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-[[2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methyl-2-(trifluoromethyl)butanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-2-[[2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methyl-2-(trifluoromethyl)butanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate (CID 11593071) is tert-butyl 2-[[(2S)-2-[[2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methyl-2-(trifluoromethyl)butanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-2-[[2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methyl-2-(trifluoromethyl)butanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-2-[[2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methyl-2-(trifluoromethyl)butanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate is CC(C)C(NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)(C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[[(2S)-2-[[2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methyl-2-(trifluoromethyl)butanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate?
The InChIKey is GWOZRNJEIBDFMT-CYAWMCIHSA-N. The full InChI is InChI=1S/C42H48F3N5O9/c1-26(2)41(42(43,44)45,49-35(53)32(23-27-15-8-6-9-16-27)50-36(54)29-19-12-13-20-30(29)37(50)55)38(56)48-31(34(52)47-24-33(51)59-40(3,4)5)21-14-22-46-39(57)58-25-28-17-10-7-11-18-28/h6-13,15-20,26,31-32H,14,21-25H2,1-5H3,(H,46,57)(H,47,52)(H,48,56)(H,49,53)/t31-,32+,41?/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-2-[[2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methyl-2-(trifluoromethyl)butanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate?
tert-butyl 2-[[(2S)-2-[[2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methyl-2-(trifluoromethyl)butanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate has a molecular weight of 823.87 g/mol, XLogP of 4.62, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-2-[[2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methyl-2-(trifluoromethyl)butanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate is sourced from PubChem (CID 11593071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).