3-[2-[(3R)-1-[(3R)-3-amino-4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide

C34H40N6O3 — CID 56933389

About 3-[2-[(3R)-1-[(3R)-3-amino-4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide

3-[2-[(3R)-1-[(3R)-3-amino-4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide (PubChem CID 56933389) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is 3-[2-[(3R)-1-[(3R)-3-amino-4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[(3R)-1-[(3R)-3-amino-4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide
• PubChem CID: 56933389
• Molecular Formula: C34H40N6O3
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.32
• IUPAC Name: 3-[2-[(3R)-1-[(3R)-3-amino-4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide
• SMILES: CN1CCOc2cc(-c3ccc(C[C@@H](N)CC(=O)N4CCC[C@@H](c5nc6ccccc6n5CCC(N)=O)C4)cc3)ccc21
• InChI: InChI=1S/C34H40N6O3/c1-38-17-18-43-31-20-25(12-13-30(31)38)24-10-8-23(9-11-24)19-27(35)21-33(42)39-15-4-5-26(22-39)34-37-28-6-2-3-7-29(28)40(34)16-14-32(36)41/h2-3,6-13,20,26-27H,4-5,14-19,21-22,35H2,1H3,(H2,36,41)/t26-,27-/m1/s1
• InChIKey: KKPMDWFVSBQBAY-KAYWLYCHSA-N
• XLogP: 4.07
• TPSA: 119.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-1-[(3R)-3-amino-4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide?

The IUPAC name of 3-[2-[(3R)-1-[(3R)-3-amino-4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide (CID 56933389) is 3-[2-[(3R)-1-[(3R)-3-amino-4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide.

What is the SMILES notation for 3-[2-[(3R)-1-[(3R)-3-amino-4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide?

The canonical SMILES for 3-[2-[(3R)-1-[(3R)-3-amino-4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide is CN1CCOc2cc(-c3ccc(C[C@@H](N)CC(=O)N4CCC[C@@H](c5nc6ccccc6n5CCC(N)=O)C4)cc3)ccc21.

What is the InChIKey of 3-[2-[(3R)-1-[(3R)-3-amino-4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide?

The InChIKey is KKPMDWFVSBQBAY-KAYWLYCHSA-N. The full InChI is InChI=1S/C34H40N6O3/c1-38-17-18-43-31-20-25(12-13-30(31)38)24-10-8-23(9-11-24)19-27(35)21-33(42)39-15-4-5-26(22-39)34-37-28-6-2-3-7-29(28)40(34)16-14-32(36)41/h2-3,6-13,20,26-27H,4-5,14-19,21-22,35H2,1H3,(H2,36,41)/t26-,27-/m1/s1.

What are the key properties of 3-[2-[(3R)-1-[(3R)-3-amino-4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide?

3-[2-[(3R)-1-[(3R)-3-amino-4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide has a molecular weight of 580.73 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3R)-1-[(3R)-3-amino-4-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide is sourced from PubChem (CID 56933389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).