tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate

C38H57N3O6S — CID 18030725

About tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18030725) has the molecular formula C38H57N3O6S and a molecular weight of 683.96 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18030725
• Molecular Formula: C38H57N3O6S
• Molecular Weight: 683.96 g/mol
• Exact Mass: 683.40
• IUPAC Name: tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate
• SMILES: CCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1c(C)cccc1C
• InChI: InChI=1S/C38H57N3O6S/c1-11-12-16-23-41(34(43)29(22-24-48-10)40-36(45)47-38(7,8)9)32(31-26(2)18-17-19-27(31)3)33(42)39-30(35(44)46-37(4,5)6)25-28-20-14-13-15-21-28/h13-15,17-21,29-30,32H,11-12,16,22-25H2,1-10H3,(H,39,42)(H,40,45)
• InChIKey: JUJMVKUXUWZXPV-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.96
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate (CID 18030725) is tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate is CCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1c(C)cccc1C.

What is the InChIKey of tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is JUJMVKUXUWZXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N3O6S/c1-11-12-16-23-41(34(43)29(22-24-48-10)40-36(45)47-38(7,8)9)32(31-26(2)18-17-19-27(31)3)33(42)39-30(35(44)46-37(4,5)6)25-28-20-14-13-15-21-28/h13-15,17-21,29-30,32H,11-12,16,22-25H2,1-10H3,(H,39,42)(H,40,45).

What are the key properties of tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 683.96 g/mol, XLogP of 7.08, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18030725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).