tert-butyl 2-[[2-[[2-ethyl-5-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]phenyl]methyl-methylamino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

C36H59N5O9 — CID 163384551

About tert-butyl 2-[[2-[[2-ethyl-5-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]phenyl]methyl-methylamino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

tert-butyl 2-[[2-[[2-ethyl-5-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]phenyl]methyl-methylamino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 163384551) has the molecular formula C36H59N5O9 and a molecular weight of 705.89 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[2-ethyl-5-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]phenyl]methyl-methylamino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[2-ethyl-5-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]phenyl]methyl-methylamino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
• PubChem CID: 163384551
• Molecular Formula: C36H59N5O9
• Molecular Weight: 705.89 g/mol
• Exact Mass: 705.43
• IUPAC Name: tert-butyl 2-[[2-[[2-ethyl-5-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]phenyl]methyl-methylamino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
• SMILES: CCc1ccc(NC(=O)CNC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1CN(C)C(=O)CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C36H59N5O9/c1-14-24-15-16-26(38-27(42)18-37-32(46)31(23(2)3)39-33(47)50-36(10,11)12)17-25(24)19-40(13)28(43)20-41(21-29(44)48-34(4,5)6)22-30(45)49-35(7,8)9/h15-17,23,31H,14,18-22H2,1-13H3,(H,37,46)(H,38,42)(H,39,47)
• InChIKey: NMCOGDYDCSHGHY-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 172.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.89
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[2-ethyl-5-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]phenyl]methyl-methylamino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[2-[[2-ethyl-5-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]phenyl]methyl-methylamino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 163384551) is tert-butyl 2-[[2-[[2-ethyl-5-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]phenyl]methyl-methylamino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[2-[[2-ethyl-5-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]phenyl]methyl-methylamino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[2-[[2-ethyl-5-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]phenyl]methyl-methylamino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is CCc1ccc(NC(=O)CNC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1CN(C)C(=O)CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[2-[[2-ethyl-5-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]phenyl]methyl-methylamino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?

The InChIKey is NMCOGDYDCSHGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59N5O9/c1-14-24-15-16-26(38-27(42)18-37-32(46)31(23(2)3)39-33(47)50-36(10,11)12)17-25(24)19-40(13)28(43)20-41(21-29(44)48-34(4,5)6)22-30(45)49-35(7,8)9/h15-17,23,31H,14,18-22H2,1-13H3,(H,37,46)(H,38,42)(H,39,47).

What are the key properties of tert-butyl 2-[[2-[[2-ethyl-5-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]phenyl]methyl-methylamino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?

tert-butyl 2-[[2-[[2-ethyl-5-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]phenyl]methyl-methylamino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 705.89 g/mol, XLogP of 3.80, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[2-ethyl-5-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]phenyl]methyl-methylamino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 163384551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).