(2S)-2-amino-1-[(3S,4R,5R)-3-(hydroxymethyl)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one

C34H51N3O7 — CID 69101906

About (2S)-2-amino-1-[(3S,4R,5R)-3-(hydroxymethyl)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one

(2S)-2-amino-1-[(3S,4R,5R)-3-(hydroxymethyl)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one (PubChem CID 69101906) has the molecular formula C34H51N3O7 and a molecular weight of 613.80 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3S,4R,5R)-3-(hydroxymethyl)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[(3S,4R,5R)-3-(hydroxymethyl)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one
• PubChem CID: 69101906
• Molecular Formula: C34H51N3O7
• Molecular Weight: 613.80 g/mol
• Exact Mass: 613.37
• IUPAC Name: (2S)-2-amino-1-[(3S,4R,5R)-3-(hydroxymethyl)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)[C@H](C)N)C[C@@H](CO)[C@@H]3c3ccc(COC[C@@H](C)COC)cc3)cc21
• InChI: InChI=1S/C34H51N3O7/c1-24(20-41-4)21-42-22-26-6-9-28(10-7-26)33-29(19-38)17-37(34(39)25(2)35)18-32(33)44-23-27-8-11-31-30(16-27)36(13-15-43-31)12-5-14-40-3/h6-11,16,24-25,29,32-33,38H,5,12-15,17-23,35H2,1-4H3/t24-,25-,29-,32-,33-/m0/s1
• InChIKey: KZKGQORCZJXKCA-FXVCSRHZSA-N
• XLogP: 3.19
• TPSA: 115.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.80
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3S,4R,5R)-3-(hydroxymethyl)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one?

The IUPAC name of (2S)-2-amino-1-[(3S,4R,5R)-3-(hydroxymethyl)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one (CID 69101906) is (2S)-2-amino-1-[(3S,4R,5R)-3-(hydroxymethyl)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one.

What is the SMILES notation for (2S)-2-amino-1-[(3S,4R,5R)-3-(hydroxymethyl)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one?

The canonical SMILES for (2S)-2-amino-1-[(3S,4R,5R)-3-(hydroxymethyl)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one is COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)[C@H](C)N)C[C@@H](CO)[C@@H]3c3ccc(COC[C@@H](C)COC)cc3)cc21.

What is the InChIKey of (2S)-2-amino-1-[(3S,4R,5R)-3-(hydroxymethyl)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one?

The InChIKey is KZKGQORCZJXKCA-FXVCSRHZSA-N. The full InChI is InChI=1S/C34H51N3O7/c1-24(20-41-4)21-42-22-26-6-9-28(10-7-26)33-29(19-38)17-37(34(39)25(2)35)18-32(33)44-23-27-8-11-31-30(16-27)36(13-15-43-31)12-5-14-40-3/h6-11,16,24-25,29,32-33,38H,5,12-15,17-23,35H2,1-4H3/t24-,25-,29-,32-,33-/m0/s1.

What are the key properties of (2S)-2-amino-1-[(3S,4R,5R)-3-(hydroxymethyl)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one?

(2S)-2-amino-1-[(3S,4R,5R)-3-(hydroxymethyl)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one has a molecular weight of 613.80 g/mol, XLogP of 3.19, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[(3S,4R,5R)-3-(hydroxymethyl)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 69101906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).