tert-butyl 2-[[1-[2-[(4,4-dimethyl-2-oxopentyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]amino]acetate

C35H60N4O7 — CID 58922141

About tert-butyl 2-[[1-[2-[(4,4-dimethyl-2-oxopentyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]amino]acetate

tert-butyl 2-[[1-[2-[(4,4-dimethyl-2-oxopentyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]amino]acetate (PubChem CID 58922141) has the molecular formula C35H60N4O7 and a molecular weight of 648.89 g/mol. Its IUPAC name is tert-butyl 2-[[1-[2-[(4,4-dimethyl-2-oxopentyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-[2-[(4,4-dimethyl-2-oxopentyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]amino]acetate
• PubChem CID: 58922141
• Molecular Formula: C35H60N4O7
• Molecular Weight: 648.89 g/mol
• Exact Mass: 648.45
• IUPAC Name: tert-butyl 2-[[1-[2-[(4,4-dimethyl-2-oxopentyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]amino]acetate
• SMILES: CC(C)(C)CC(=O)CNCCN(CC(=O)OC(C)(C)C)CC(Cc1ccc(NC(=O)OC(C)(C)C)cc1)NCC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H60N4O7/c1-32(2,3)20-28(40)21-36-17-18-39(24-30(42)45-34(7,8)9)23-27(37-22-29(41)44-33(4,5)6)19-25-13-15-26(16-14-25)38-31(43)46-35(10,11)12/h13-16,27,36-37H,17-24H2,1-12H3,(H,38,43)
• InChIKey: ZLOLFHCHVHMKKE-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.89
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[2-[(4,4-dimethyl-2-oxopentyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]amino]acetate?

The IUPAC name of tert-butyl 2-[[1-[2-[(4,4-dimethyl-2-oxopentyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]amino]acetate (CID 58922141) is tert-butyl 2-[[1-[2-[(4,4-dimethyl-2-oxopentyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[1-[2-[(4,4-dimethyl-2-oxopentyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[1-[2-[(4,4-dimethyl-2-oxopentyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]amino]acetate is CC(C)(C)CC(=O)CNCCN(CC(=O)OC(C)(C)C)CC(Cc1ccc(NC(=O)OC(C)(C)C)cc1)NCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[1-[2-[(4,4-dimethyl-2-oxopentyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]amino]acetate?

The InChIKey is ZLOLFHCHVHMKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N4O7/c1-32(2,3)20-28(40)21-36-17-18-39(24-30(42)45-34(7,8)9)23-27(37-22-29(41)44-33(4,5)6)19-25-13-15-26(16-14-25)38-31(43)46-35(10,11)12/h13-16,27,36-37H,17-24H2,1-12H3,(H,38,43).

What are the key properties of tert-butyl 2-[[1-[2-[(4,4-dimethyl-2-oxopentyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]amino]acetate?

tert-butyl 2-[[1-[2-[(4,4-dimethyl-2-oxopentyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]amino]acetate has a molecular weight of 648.89 g/mol, XLogP of 5.11, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-[2-[(4,4-dimethyl-2-oxopentyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]amino]acetate is sourced from PubChem (CID 58922141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).