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

C35H51N3O6 — CID 18021020

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

tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18021020) has the molecular formula C35H51N3O6 and a molecular weight of 609.81 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18021020
• Molecular Formula: C35H51N3O6
• Molecular Weight: 609.81 g/mol
• Exact Mass: 609.38
• IUPAC Name: tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)c(C)c1
• InChI: InChI=1S/C35H51N3O6/c1-12-22(2)28(37-33(42)44-35(8,9)10)31(40)38(11)29(26-19-18-23(3)24(4)20-26)30(39)36-27(32(41)43-34(5,6)7)21-25-16-14-13-15-17-25/h13-20,22,27-29H,12,21H2,1-11H3,(H,36,39)(H,37,42)
• InChIKey: FQEDARMMVPKXCW-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.81
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18021020) is tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(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-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is FQEDARMMVPKXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3O6/c1-12-22(2)28(37-33(42)44-35(8,9)10)31(40)38(11)29(26-19-18-23(3)24(4)20-26)30(39)36-27(32(41)43-34(5,6)7)21-25-16-14-13-15-17-25/h13-20,22,27-29H,12,21H2,1-11H3,(H,36,39)(H,37,42).

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

tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 609.81 g/mol, XLogP of 5.81, 11 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-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18021020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).