methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate

C30H39N3O6 — CID 18214079

About methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate

methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18214079) has the molecular formula C30H39N3O6 and a molecular weight of 537.66 g/mol. Its IUPAC name is methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
• PubChem CID: 18214079
• Molecular Formula: C30H39N3O6
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.28
• IUPAC Name: methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1cc(C)cc(C)c1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C30H39N3O6/c1-19-14-20(2)16-22(15-19)26(27(35)31-18-25(34)38-6)33(23-12-13-23)28(36)24(17-21-10-8-7-9-11-21)32-29(37)39-30(3,4)5/h7-11,14-16,23-24,26H,12-13,17-18H2,1-6H3,(H,31,35)(H,32,37)
• InChIKey: YWXNQJFRINYYGR-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate (CID 18214079) is methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1cc(C)cc(C)c1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CC1.

What is the InChIKey of methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate?

The InChIKey is YWXNQJFRINYYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O6/c1-19-14-20(2)16-22(15-19)26(27(35)31-18-25(34)38-6)33(23-12-13-23)28(36)24(17-21-10-8-7-9-11-21)32-29(37)39-30(3,4)5/h7-11,14-16,23-24,26H,12-13,17-18H2,1-6H3,(H,31,35)(H,32,37).

What are the key properties of methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 537.66 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18214079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).