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

C40H51N3O6 — CID 18213837

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

tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18213837) has the molecular formula C40H51N3O6 and a molecular weight of 669.86 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18213837
• Molecular Formula: C40H51N3O6
• Molecular Weight: 669.86 g/mol
• Exact Mass: 669.38
• IUPAC Name: tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
• SMILES: C=CCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1C
• InChI: InChI=1S/C40H51N3O6/c1-10-24-43(36(45)32(25-29-19-13-11-14-20-29)42-38(47)49-40(7,8)9)34(31-23-17-18-27(2)28(31)3)35(44)41-33(37(46)48-39(4,5)6)26-30-21-15-12-16-22-30/h10-23,32-34H,1,24-26H2,2-9H3,(H,41,44)(H,42,47)
• InChIKey: LDWCPACTGGWHGC-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.86
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate (CID 18213837) is tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate is C=CCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1C.

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

The InChIKey is LDWCPACTGGWHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N3O6/c1-10-24-43(36(45)32(25-29-19-13-11-14-20-29)42-38(47)49-40(7,8)9)34(31-23-17-18-27(2)28(31)3)35(44)41-33(37(46)48-39(4,5)6)26-30-21-15-12-16-22-30/h10-23,32-34H,1,24-26H2,2-9H3,(H,41,44)(H,42,47).

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

tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 669.86 g/mol, XLogP of 6.56, 13 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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18213837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).