tert-butyl 5-[[1-[[1-[4-(hydroxymethyl)anilino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate

C45H65N5O13 — CID 67490901

About tert-butyl 5-[[1-[[1-[4-(hydroxymethyl)anilino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate

tert-butyl 5-[[1-[[1-[4-(hydroxymethyl)anilino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate (PubChem CID 67490901) has the molecular formula C45H65N5O13 and a molecular weight of 884.04 g/mol. Its IUPAC name is tert-butyl 5-[[1-[[1-[4-(hydroxymethyl)anilino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[[1-[[1-[4-(hydroxymethyl)anilino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate
• PubChem CID: 67490901
• Molecular Formula: C45H65N5O13
• Molecular Weight: 884.04 g/mol
• Exact Mass: 883.46
• IUPAC Name: tert-butyl 5-[[1-[[1-[4-(hydroxymethyl)anilino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate
• SMILES: CC(C)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C45H65N5O13/c1-27(2)37(41(58)48-32(23-35(53)62-44(6,7)8)39(56)46-30-19-17-28(25-51)18-20-30)50-38(55)31(21-22-34(52)61-43(3,4)5)47-40(57)33(24-36(54)63-45(9,10)11)49-42(59)60-26-29-15-13-12-14-16-29/h12-20,27,31-33,37,51H,21-26H2,1-11H3,(H,46,56)(H,47,57)(H,48,58)(H,49,59)(H,50,55)
• InChIKey: MBUVQDRVKSBPSS-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 253.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.04
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[1-[[1-[4-(hydroxymethyl)anilino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl 5-[[1-[[1-[4-(hydroxymethyl)anilino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate (CID 67490901) is tert-butyl 5-[[1-[[1-[4-(hydroxymethyl)anilino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl 5-[[1-[[1-[4-(hydroxymethyl)anilino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl 5-[[1-[[1-[4-(hydroxymethyl)anilino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate is CC(C)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)Nc1ccc(CO)cc1.

What is the InChIKey of tert-butyl 5-[[1-[[1-[4-(hydroxymethyl)anilino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate?

The InChIKey is MBUVQDRVKSBPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H65N5O13/c1-27(2)37(41(58)48-32(23-35(53)62-44(6,7)8)39(56)46-30-19-17-28(25-51)18-20-30)50-38(55)31(21-22-34(52)61-43(3,4)5)47-40(57)33(24-36(54)63-45(9,10)11)49-42(59)60-26-29-15-13-12-14-16-29/h12-20,27,31-33,37,51H,21-26H2,1-11H3,(H,46,56)(H,47,57)(H,48,58)(H,49,59)(H,50,55).

What are the key properties of tert-butyl 5-[[1-[[1-[4-(hydroxymethyl)anilino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate?

tert-butyl 5-[[1-[[1-[4-(hydroxymethyl)anilino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate has a molecular weight of 884.04 g/mol, XLogP of 4.11, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[1-[[1-[4-(hydroxymethyl)anilino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 67490901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).