tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate

C37H55N3O6 — CID 18020450

About tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18020450) has the molecular formula C37H55N3O6 and a molecular weight of 637.86 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18020450
• Molecular Formula: C37H55N3O6
• Molecular Weight: 637.86 g/mol
• Exact Mass: 637.41
• IUPAC Name: tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: CCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)c(C)c1
• InChI: InChI=1S/C37H55N3O6/c1-10-11-12-13-17-22-40(31(41)25-38-35(44)46-37(7,8)9)32(29-21-20-26(2)27(3)23-29)33(42)39-30(34(43)45-36(4,5)6)24-28-18-15-14-16-19-28/h14-16,18-21,23,30,32H,10-13,17,22,24-25H2,1-9H3,(H,38,44)(H,39,42)
• InChIKey: UWRSYAVFTYRPTB-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.86
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18020450) is tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate is CCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)c(C)c1.

What is the InChIKey of tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is UWRSYAVFTYRPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N3O6/c1-10-11-12-13-17-22-40(31(41)25-38-35(44)46-37(7,8)9)32(29-21-20-26(2)27(3)23-29)33(42)39-30(34(43)45-36(4,5)6)24-28-18-15-14-16-19-28/h14-16,18-21,23,30,32H,10-13,17,22,24-25H2,1-9H3,(H,38,44)(H,39,42).

What are the key properties of tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 637.86 g/mol, XLogP of 6.74, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18020450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).