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

C45H64N4O9 — CID 67591182

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

[(3S,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 67591182) has the molecular formula C45H64N4O9 and a molecular weight of 805.03 g/mol. Its IUPAC name is [(3S,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(3S,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 67591182
• Molecular Formula: C45H64N4O9
• Molecular Weight: 805.03 g/mol
• Exact Mass: 804.47
• IUPAC Name: [(3S,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] (2S)-2-amino-3-methylbutanoate
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)[C@@H](N)C(C)C)C[C@@H](OC(=O)[C@@H](N)C(C)C)C3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
• InChI: InChI=1S/C45H64N4O9/c1-30(2)42(46)44(50)49-26-39(57-28-32-13-18-38-36(25-32)48(20-24-56-38)19-9-21-52-5)41(40(27-49)58-45(51)43(47)31(3)4)33-14-16-35(17-15-33)55-23-10-22-54-29-34-11-7-8-12-37(34)53-6/h7-8,11-18,25,30-31,39-43H,9-10,19-24,26-29,46-47H2,1-6H3/t39-,40+,41?,42-,43-/m0/s1
• InChIKey: YQPHWRDECFMJGM-PPACMOAISA-N
• XLogP: 5.31
• TPSA: 157.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.03
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(3S,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] (2S)-2-amino-3-methylbutanoate (CID 67591182) is [(3S,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(3S,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(3S,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] (2S)-2-amino-3-methylbutanoate is COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)[C@@H](N)C(C)C)C[C@@H](OC(=O)[C@@H](N)C(C)C)C3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21.

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

The InChIKey is YQPHWRDECFMJGM-PPACMOAISA-N. The full InChI is InChI=1S/C45H64N4O9/c1-30(2)42(46)44(50)49-26-39(57-28-32-13-18-38-36(25-32)48(20-24-56-38)19-9-21-52-5)41(40(27-49)58-45(51)43(47)31(3)4)33-14-16-35(17-15-33)55-23-10-22-54-29-34-11-7-8-12-37(34)53-6/h7-8,11-18,25,30-31,39-43H,9-10,19-24,26-29,46-47H2,1-6H3/t39-,40+,41?,42-,43-/m0/s1.

What are the key properties of [(3S,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] (2S)-2-amino-3-methylbutanoate?

[(3S,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 805.03 g/mol, XLogP of 5.31, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 67591182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).