bis((2R,4R,5R,7S)-5-amino-N-[2-carbamoyl-3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid

C64H110N6O16 — CID 171382626

About bis((2R,4R,5R,7S)-5-amino-N-[2-carbamoyl-3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid

bis((2R,4R,5R,7S)-5-amino-N-[2-carbamoyl-3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid (PubChem CID 171382626) has the molecular formula C64H110N6O16 and a molecular weight of 1231.68 g/mol. Its IUPAC name is bis((2R,4R,5R,7S)-5-amino-N-[2-carbamoyl-3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid.

Molecular Properties

• Compound Name: bis((2R,4R,5R,7S)-5-amino-N-[2-carbamoyl-3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid
• PubChem CID: 171382626
• Molecular Formula: C64H110N6O16
• Molecular Weight: 1231.68 g/mol
• Exact Mass: 1230.87
• IUPAC Name: bis((2R,4R,5R,7S)-5-amino-N-[2-carbamoyl-3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid
• SMILES: O=C(O)/C=C/C(=O)O.[2H]C([2H])([2H])C(CNC(=O)[C@H](C[C@@H](O)[C@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C)(C(N)=O)C([2H])([2H])[2H].[2H]C([2H])([2H])C(CNC(=O)[C@H](C[C@@H](O)[C@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C)(C(N)=O)C([2H])([2H])[2H]
• InChI: InChI=1S/2C30H53N3O6.C4H4O4/c2*1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h2*10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*22-,23+,24+,25+;/m00./s1/i2*5D3,6D3
• InChIKey: KLRSDBSKUSSCGU-IBXSQNHYSA-N
• XLogP: 6.30
• TPSA: 366.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 44
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1231.68
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((2R,4R,5R,7S)-5-amino-N-[2-carbamoyl-3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid?

The IUPAC name of bis((2R,4R,5R,7S)-5-amino-N-[2-carbamoyl-3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid (CID 171382626) is bis((2R,4R,5R,7S)-5-amino-N-[2-carbamoyl-3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid.

What is the SMILES notation for bis((2R,4R,5R,7S)-5-amino-N-[2-carbamoyl-3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid?

The canonical SMILES for bis((2R,4R,5R,7S)-5-amino-N-[2-carbamoyl-3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.[2H]C([2H])([2H])C(CNC(=O)[C@H](C[C@@H](O)[C@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C)(C(N)=O)C([2H])([2H])[2H].[2H]C([2H])([2H])C(CNC(=O)[C@H](C[C@@H](O)[C@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C)(C(N)=O)C([2H])([2H])[2H].

What is the InChIKey of bis((2R,4R,5R,7S)-5-amino-N-[2-carbamoyl-3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid?

The InChIKey is KLRSDBSKUSSCGU-IBXSQNHYSA-N. The full InChI is InChI=1S/2C30H53N3O6.C4H4O4/c2*1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h2*10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*22-,23+,24+,25+;/m00./s1/i2*5D3,6D3;.

What are the key properties of bis((2R,4R,5R,7S)-5-amino-N-[2-carbamoyl-3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid?

bis((2R,4R,5R,7S)-5-amino-N-[2-carbamoyl-3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid has a molecular weight of 1231.68 g/mol, XLogP of 6.30, 44 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R,4R,5R,7S)-5-amino-N-[2-carbamoyl-3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid is sourced from PubChem (CID 171382626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).