2-methylpentan-2-yl N-[(2R)-1-[1-benzofuran-5-ylmethyl(pyridin-4-ylmethyl)amino]-1-oxopropan-2-yl]carbamate;toluene

C32H39N3O4 — CID 143852787

About 2-methylpentan-2-yl N-[(2R)-1-[1-benzofuran-5-ylmethyl(pyridin-4-ylmethyl)amino]-1-oxopropan-2-yl]carbamate;toluene

2-methylpentan-2-yl N-[(2R)-1-[1-benzofuran-5-ylmethyl(pyridin-4-ylmethyl)amino]-1-oxopropan-2-yl]carbamate;toluene (PubChem CID 143852787) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is 2-methylpentan-2-yl N-[(2R)-1-[1-benzofuran-5-ylmethyl(pyridin-4-ylmethyl)amino]-1-oxopropan-2-yl]carbamate;toluene.

Molecular Properties

• Compound Name: 2-methylpentan-2-yl N-[(2R)-1-[1-benzofuran-5-ylmethyl(pyridin-4-ylmethyl)amino]-1-oxopropan-2-yl]carbamate;toluene
• PubChem CID: 143852787
• Molecular Formula: C32H39N3O4
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.29
• IUPAC Name: 2-methylpentan-2-yl N-[(2R)-1-[1-benzofuran-5-ylmethyl(pyridin-4-ylmethyl)amino]-1-oxopropan-2-yl]carbamate;toluene
• SMILES: CCCC(C)(C)OC(=O)N[C@H](C)C(=O)N(Cc1ccncc1)Cc1ccc2occc2c1.Cc1ccccc1
• InChI: InChI=1S/C25H31N3O4.C7H8/c1-5-11-25(3,4)32-24(30)27-18(2)23(29)28(16-19-8-12-26-13-9-19)17-20-6-7-22-21(15-20)10-14-31-22;1-7-5-3-2-4-6-7/h6-10,12-15,18H,5,11,16-17H2,1-4H3,(H,27,30);2-6H,1H3/t18-;/m1./s1
• InChIKey: MTVWFRASWDATML-GMUIIQOCSA-N
• XLogP: 7.05
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-2-yl N-[(2R)-1-[1-benzofuran-5-ylmethyl(pyridin-4-ylmethyl)amino]-1-oxopropan-2-yl]carbamate;toluene?

The IUPAC name of 2-methylpentan-2-yl N-[(2R)-1-[1-benzofuran-5-ylmethyl(pyridin-4-ylmethyl)amino]-1-oxopropan-2-yl]carbamate;toluene (CID 143852787) is 2-methylpentan-2-yl N-[(2R)-1-[1-benzofuran-5-ylmethyl(pyridin-4-ylmethyl)amino]-1-oxopropan-2-yl]carbamate;toluene.

What is the SMILES notation for 2-methylpentan-2-yl N-[(2R)-1-[1-benzofuran-5-ylmethyl(pyridin-4-ylmethyl)amino]-1-oxopropan-2-yl]carbamate;toluene?

The canonical SMILES for 2-methylpentan-2-yl N-[(2R)-1-[1-benzofuran-5-ylmethyl(pyridin-4-ylmethyl)amino]-1-oxopropan-2-yl]carbamate;toluene is CCCC(C)(C)OC(=O)N[C@H](C)C(=O)N(Cc1ccncc1)Cc1ccc2occc2c1.Cc1ccccc1.

What is the InChIKey of 2-methylpentan-2-yl N-[(2R)-1-[1-benzofuran-5-ylmethyl(pyridin-4-ylmethyl)amino]-1-oxopropan-2-yl]carbamate;toluene?

The InChIKey is MTVWFRASWDATML-GMUIIQOCSA-N. The full InChI is InChI=1S/C25H31N3O4.C7H8/c1-5-11-25(3,4)32-24(30)27-18(2)23(29)28(16-19-8-12-26-13-9-19)17-20-6-7-22-21(15-20)10-14-31-22;1-7-5-3-2-4-6-7/h6-10,12-15,18H,5,11,16-17H2,1-4H3,(H,27,30);2-6H,1H3/t18-;/m1./s1.

What are the key properties of 2-methylpentan-2-yl N-[(2R)-1-[1-benzofuran-5-ylmethyl(pyridin-4-ylmethyl)amino]-1-oxopropan-2-yl]carbamate;toluene?

2-methylpentan-2-yl N-[(2R)-1-[1-benzofuran-5-ylmethyl(pyridin-4-ylmethyl)amino]-1-oxopropan-2-yl]carbamate;toluene has a molecular weight of 529.68 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpentan-2-yl N-[(2R)-1-[1-benzofuran-5-ylmethyl(pyridin-4-ylmethyl)amino]-1-oxopropan-2-yl]carbamate;toluene is sourced from PubChem (CID 143852787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).