methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate

C27H41N3O6 — CID 18022447

About methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate

methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18022447) has the molecular formula C27H41N3O6 and a molecular weight of 503.64 g/mol. Its IUPAC name is methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate
• PubChem CID: 18022447
• Molecular Formula: C27H41N3O6
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.30
• IUPAC Name: methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C(C(=O)NCC(=O)OC)c1ccc(C)c(C)c1
• InChI: InChI=1S/C27H41N3O6/c1-9-16(2)22(29-26(34)36-27(5,6)7)25(33)30(20-12-13-20)23(24(32)28-15-21(31)35-8)19-11-10-17(3)18(4)14-19/h10-11,14,16,20,22-23H,9,12-13,15H2,1-8H3,(H,28,32)(H,29,34)
• InChIKey: CUPKSJXTVQGMPH-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate (CID 18022447) is methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C(C(=O)NCC(=O)OC)c1ccc(C)c(C)c1.

What is the InChIKey of methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate?

The InChIKey is CUPKSJXTVQGMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O6/c1-9-16(2)22(29-26(34)36-27(5,6)7)25(33)30(20-12-13-20)23(24(32)28-15-21(31)35-8)19-11-10-17(3)18(4)14-19/h10-11,14,16,20,22-23H,9,12-13,15H2,1-8H3,(H,28,32)(H,29,34).

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

methyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 503.64 g/mol, XLogP of 3.56, 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-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18022447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).