tert-butyl (3S)-3-[[2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoate

C41H49N7O10 — CID 135485894

About tert-butyl (3S)-3-[[2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoate

tert-butyl (3S)-3-[[2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoate (PubChem CID 135485894) has the molecular formula C41H49N7O10 and a molecular weight of 799.88 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoate
• PubChem CID: 135485894
• Molecular Formula: C41H49N7O10
• Molecular Weight: 799.88 g/mol
• Exact Mass: 799.35
• IUPAC Name: tert-butyl (3S)-3-[[2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoate
• SMILES: CC(C)(C)OC(=O)C[C@H](NC(=O)CN1C(=O)NC(C)(c2ccc(/N=C(\N)NC(=O)OCc3ccccc3)cc2)C1=O)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C41H49N7O10/c1-39(2,3)57-31(50)22-29(33(51)45-32(26-16-12-9-13-17-26)34(52)58-40(4,5)6)44-30(49)23-48-35(53)41(7,47-37(48)54)27-18-20-28(21-19-27)43-36(42)46-38(55)56-24-25-14-10-8-11-15-25/h8-21,29,32H,22-24H2,1-7H3,(H,44,49)(H,45,51)(H,47,54)(H3,42,43,46,55)/t29-,32-,41?/m0/s1
• InChIKey: IYJRPBRXUQGFSL-HJLNHZLOSA-N
• XLogP: 3.74
• TPSA: 236.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.88
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-3-[[2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoate (CID 135485894) is tert-butyl (3S)-3-[[2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-3-[[2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-3-[[2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoate is CC(C)(C)OC(=O)C[C@H](NC(=O)CN1C(=O)NC(C)(c2ccc(/N=C(\N)NC(=O)OCc3ccccc3)cc2)C1=O)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl (3S)-3-[[2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoate?

The InChIKey is IYJRPBRXUQGFSL-HJLNHZLOSA-N. The full InChI is InChI=1S/C41H49N7O10/c1-39(2,3)57-31(50)22-29(33(51)45-32(26-16-12-9-13-17-26)34(52)58-40(4,5)6)44-30(49)23-48-35(53)41(7,47-37(48)54)27-18-20-28(21-19-27)43-36(42)46-38(55)56-24-25-14-10-8-11-15-25/h8-21,29,32H,22-24H2,1-7H3,(H,44,49)(H,45,51)(H,47,54)(H3,42,43,46,55)/t29-,32-,41?/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoate?

tert-butyl (3S)-3-[[2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoate has a molecular weight of 799.88 g/mol, XLogP of 3.74, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 135485894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).