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

C43H59ClN4O8 — CID 91587617

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

[(3S,4R,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-(2-chlorophenoxy)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 91587617) has the molecular formula C43H59ClN4O8 and a molecular weight of 795.42 g/mol. Its IUPAC name is [(3S,4R,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-(2-chlorophenoxy)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,4R,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-(2-chlorophenoxy)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: 91587617
• Molecular Formula: C43H59ClN4O8
• Molecular Weight: 795.42 g/mol
• Exact Mass: 794.40
• IUPAC Name: [(3S,4R,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-(2-chlorophenoxy)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)[C@@H]3c3ccc(OCCCOc4ccccc4Cl)cc3)cc21
• InChI: InChI=1S/C43H59ClN4O8/c1-28(2)40(45)42(49)48-25-37(55-27-30-12-17-36-34(24-30)47(19-23-54-36)18-8-20-51-5)39(38(26-48)56-43(50)41(46)29(3)4)31-13-15-32(16-14-31)52-21-9-22-53-35-11-7-6-10-33(35)44/h6-7,10-17,24,28-29,37-41H,8-9,18-23,25-27,45-46H2,1-5H3/t37-,38+,39+,40-,41-/m0/s1
• InChIKey: IADUHDAUSVZSDP-HBXSEFHESA-N
• XLogP: 5.81
• TPSA: 148.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.42
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-(2-chlorophenoxy)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,4R,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] (2S)-2-amino-3-methylbutanoate (CID 91587617) is [(3S,4R,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-(2-chlorophenoxy)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,4R,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-(2-chlorophenoxy)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,4R,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-(2-chlorophenoxy)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)[C@@H]3c3ccc(OCCCOc4ccccc4Cl)cc3)cc21.

What is the InChIKey of [(3S,4R,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-(2-chlorophenoxy)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 IADUHDAUSVZSDP-HBXSEFHESA-N. The full InChI is InChI=1S/C43H59ClN4O8/c1-28(2)40(45)42(49)48-25-37(55-27-30-12-17-36-34(24-30)47(19-23-54-36)18-8-20-51-5)39(38(26-48)56-43(50)41(46)29(3)4)31-13-15-32(16-14-31)52-21-9-22-53-35-11-7-6-10-33(35)44/h6-7,10-17,24,28-29,37-41H,8-9,18-23,25-27,45-46H2,1-5H3/t37-,38+,39+,40-,41-/m0/s1.

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

[(3S,4R,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-(2-chlorophenoxy)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 795.42 g/mol, XLogP of 5.81, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-[4-[3-(2-chlorophenoxy)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 91587617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).