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

C41H53N3O6 — CID 18215547

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

tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18215547) has the molecular formula C41H53N3O6 and a molecular weight of 683.89 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18215547
• Molecular Formula: C41H53N3O6
• Molecular Weight: 683.89 g/mol
• Exact Mass: 683.39
• IUPAC Name: tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: Cc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C2CC2C)c1C
• InChI: InChI=1S/C41H53N3O6/c1-26-17-16-22-31(28(26)3)35(36(45)42-33(38(47)49-40(4,5)6)25-30-20-14-11-15-21-30)44(34-23-27(34)2)37(46)32(24-29-18-12-10-13-19-29)43-39(48)50-41(7,8)9/h10-22,27,32-35H,23-25H2,1-9H3,(H,42,45)(H,43,48)
• InChIKey: HUYQSHVBIWAXEZ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.89
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18215547) is tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate is Cc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C2CC2C)c1C.

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

The InChIKey is HUYQSHVBIWAXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N3O6/c1-26-17-16-22-31(28(26)3)35(36(45)42-33(38(47)49-40(4,5)6)25-30-20-14-11-15-21-30)44(34-23-27(34)2)37(46)32(24-29-18-12-10-13-19-29)43-39(48)50-41(7,8)9/h10-22,27,32-35H,23-25H2,1-9H3,(H,42,45)(H,43,48).

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

tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 683.89 g/mol, XLogP of 6.79, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18215547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).