tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(phenylmethoxymethylamino)propan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate

C41H50N6O7 — CID 70045457

IUPACtert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(phenylmethoxymethylamino)propan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate
SMILESCC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)NCOCc1ccccc1
InChIInChI=1S/C41H50N6O7/c1-26(2)18-34(39(51)46(6)35(21-30-22-42-24-43-30)36(48)44-25-53-23-27-12-8-7-9-13-27)45-33(40(52)54-41(3,4)5)16-17-47-37(49)31-19-28-14-10-11-15-29(28)20-32(31)38(47)50/h7-15,19-20,22,24,26,33-35,45H,16-18,21,23,25H2,1-6H3,(H,42,43)(H,44,48)/t33-,34+,35+/m1/s1
InChIKeyNTMYZMJUAMKYQF-PLJDCMBSSA-N
MW738.89 g/mol
LogP4.62
Rot. Bonds17

About tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(phenylmethoxymethylamino)propan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate

tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(phenylmethoxymethylamino)propan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate (PubChem CID 70045457) has the molecular formula C41H50N6O7 and a molecular weight of 738.89 g/mol. Its IUPAC name is tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(phenylmethoxymethylamino)propan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(phenylmethoxymethylamino)propan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate
PubChem CID70045457
Molecular FormulaC41H50N6O7
Molecular Weight738.89 g/mol
Exact Mass738.37
IUPAC Nametert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(phenylmethoxymethylamino)propan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate
SMILESCC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)NCOCc1ccccc1
InChIInChI=1S/C41H50N6O7/c1-26(2)18-34(39(51)46(6)35(21-30-22-42-24-43-30)36(48)44-25-53-23-27-12-8-7-9-13-27)45-33(40(52)54-41(3,4)5)16-17-47-37(49)31-19-28-14-10-11-15-29(28)20-32(31)38(47)50/h7-15,19-20,22,24,26,33-35,45H,16-18,21,23,25H2,1-6H3,(H,42,43)(H,44,48)/t33-,34+,35+/m1/s1
InChIKeyNTMYZMJUAMKYQF-PLJDCMBSSA-N
XLogP4.62
TPSA163.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.89
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(phenylmethoxymethylamino)propan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate?
The IUPAC name of tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(phenylmethoxymethylamino)propan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate (CID 70045457) is tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(phenylmethoxymethylamino)propan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate.
What is the SMILES notation for tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(phenylmethoxymethylamino)propan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate?
The canonical SMILES for tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(phenylmethoxymethylamino)propan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate is CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)NCOCc1ccccc1.
What is the InChIKey of tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(phenylmethoxymethylamino)propan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate?
The InChIKey is NTMYZMJUAMKYQF-PLJDCMBSSA-N. The full InChI is InChI=1S/C41H50N6O7/c1-26(2)18-34(39(51)46(6)35(21-30-22-42-24-43-30)36(48)44-25-53-23-27-12-8-7-9-13-27)45-33(40(52)54-41(3,4)5)16-17-47-37(49)31-19-28-14-10-11-15-29(28)20-32(31)38(47)50/h7-15,19-20,22,24,26,33-35,45H,16-18,21,23,25H2,1-6H3,(H,42,43)(H,44,48)/t33-,34+,35+/m1/s1.
What are the key properties of tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(phenylmethoxymethylamino)propan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate?
tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(phenylmethoxymethylamino)propan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate has a molecular weight of 738.89 g/mol, XLogP of 4.62, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(phenylmethoxymethylamino)propan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate is sourced from PubChem (CID 70045457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).