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

C38H51N3O8 — CID 69102256

About (2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]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,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one (PubChem CID 69102256) has the molecular formula C38H51N3O8 and a molecular weight of 677.84 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]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,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one
• PubChem CID: 69102256
• Molecular Formula: C38H51N3O8
• Molecular Weight: 677.84 g/mol
• Exact Mass: 677.37
• IUPAC Name: (2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]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](O)[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
• InChI: InChI=1S/C38H51N3O8/c1-27(39)38(43)41-23-33(42)37(29-11-13-31(14-12-29)47-20-7-19-46-26-30-8-4-5-9-34(30)45-3)36(24-41)49-25-28-10-15-35-32(22-28)40(17-21-48-35)16-6-18-44-2/h4-5,8-15,22,27,33,36-37,42H,6-7,16-21,23-26,39H2,1-3H3/t27-,33+,36-,37-/m0/s1
• InChIKey: GUYHDDMSDDWAHE-OSNLDKBFSA-N
• XLogP: 4.14
• TPSA: 125.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.84
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]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,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one (CID 69102256) is (2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]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,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]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,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]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](O)[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21.

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

The InChIKey is GUYHDDMSDDWAHE-OSNLDKBFSA-N. The full InChI is InChI=1S/C38H51N3O8/c1-27(39)38(43)41-23-33(42)37(29-11-13-31(14-12-29)47-20-7-19-46-26-30-8-4-5-9-34(30)45-3)36(24-41)49-25-28-10-15-35-32(22-28)40(17-21-48-35)16-6-18-44-2/h4-5,8-15,22,27,33,36-37,42H,6-7,16-21,23-26,39H2,1-3H3/t27-,33+,36-,37-/m0/s1.

What are the key properties of (2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]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,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]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 677.84 g/mol, XLogP of 4.14, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]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 69102256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).