N-cyclopentyl-N-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]-3-[2-[3-[[4-hydroxy-4-[[(4-methoxypyrimidin-2-yl)amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide

C40H55N7O8 — CID 142313607

About N-cyclopentyl-N-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]-3-[2-[3-[[4-hydroxy-4-[[(4-methoxypyrimidin-2-yl)amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide

N-cyclopentyl-N-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]-3-[2-[3-[[4-hydroxy-4-[[(4-methoxypyrimidin-2-yl)amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide (PubChem CID 142313607) has the molecular formula C40H55N7O8 and a molecular weight of 761.92 g/mol. Its IUPAC name is N-cyclopentyl-N-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]-3-[2-[3-[[4-hydroxy-4-[[(4-methoxypyrimidin-2-yl)amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-N-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]-3-[2-[3-[[4-hydroxy-4-[[(4-methoxypyrimidin-2-yl)amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide
• PubChem CID: 142313607
• Molecular Formula: C40H55N7O8
• Molecular Weight: 761.92 g/mol
• Exact Mass: 761.41
• IUPAC Name: N-cyclopentyl-N-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]-3-[2-[3-[[4-hydroxy-4-[[(4-methoxypyrimidin-2-yl)amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide
• SMILES: COc1ccnc(NCC2(O)CCN(Cc3cccc(CCOCCC(=O)N(CCNC[C@H](O)c4ccc(O)c5c4OCC(=O)N5)C4CCCC4)c3)CC2)n1
• InChI: InChI=1S/C40H55N7O8/c1-53-35-11-16-42-39(45-35)43-27-40(52)14-18-46(19-15-40)25-29-6-4-5-28(23-29)12-21-54-22-13-36(51)47(30-7-2-3-8-30)20-17-41-24-33(49)31-9-10-32(48)37-38(31)55-26-34(50)44-37/h4-6,9-11,16,23,30,33,41,48-49,52H,2-3,7-8,12-15,17-22,24-27H2,1H3,(H,44,50)(H,42,43,45)/t33-/m0/s1
• InChIKey: XJCKKZBFXWZAOD-XIFFEERXSA-N
• XLogP: 3.00
• TPSA: 190.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.92
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]-3-[2-[3-[[4-hydroxy-4-[[(4-methoxypyrimidin-2-yl)amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide?

The IUPAC name of N-cyclopentyl-N-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]-3-[2-[3-[[4-hydroxy-4-[[(4-methoxypyrimidin-2-yl)amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide (CID 142313607) is N-cyclopentyl-N-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]-3-[2-[3-[[4-hydroxy-4-[[(4-methoxypyrimidin-2-yl)amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide.

What is the SMILES notation for N-cyclopentyl-N-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]-3-[2-[3-[[4-hydroxy-4-[[(4-methoxypyrimidin-2-yl)amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide?

The canonical SMILES for N-cyclopentyl-N-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]-3-[2-[3-[[4-hydroxy-4-[[(4-methoxypyrimidin-2-yl)amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide is COc1ccnc(NCC2(O)CCN(Cc3cccc(CCOCCC(=O)N(CCNC[C@H](O)c4ccc(O)c5c4OCC(=O)N5)C4CCCC4)c3)CC2)n1.

What is the InChIKey of N-cyclopentyl-N-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]-3-[2-[3-[[4-hydroxy-4-[[(4-methoxypyrimidin-2-yl)amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide?

The InChIKey is XJCKKZBFXWZAOD-XIFFEERXSA-N. The full InChI is InChI=1S/C40H55N7O8/c1-53-35-11-16-42-39(45-35)43-27-40(52)14-18-46(19-15-40)25-29-6-4-5-28(23-29)12-21-54-22-13-36(51)47(30-7-2-3-8-30)20-17-41-24-33(49)31-9-10-32(48)37-38(31)55-26-34(50)44-37/h4-6,9-11,16,23,30,33,41,48-49,52H,2-3,7-8,12-15,17-22,24-27H2,1H3,(H,44,50)(H,42,43,45)/t33-/m0/s1.

What are the key properties of N-cyclopentyl-N-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]-3-[2-[3-[[4-hydroxy-4-[[(4-methoxypyrimidin-2-yl)amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide?

N-cyclopentyl-N-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]-3-[2-[3-[[4-hydroxy-4-[[(4-methoxypyrimidin-2-yl)amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide has a molecular weight of 761.92 g/mol, XLogP of 3.00, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-N-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]-3-[2-[3-[[4-hydroxy-4-[[(4-methoxypyrimidin-2-yl)amino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide is sourced from PubChem (CID 142313607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).