[(3S,5R,8R)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-2-amino-3-phenylpropanoate

C39H61N3O7 — CID 143057542

About [(3S,5R,8R)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-2-amino-3-phenylpropanoate

[(3S,5R,8R)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-2-amino-3-phenylpropanoate (PubChem CID 143057542) has the molecular formula C39H61N3O7 and a molecular weight of 683.93 g/mol. Its IUPAC name is [(3S,5R,8R)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(3S,5R,8R)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-2-amino-3-phenylpropanoate
• PubChem CID: 143057542
• Molecular Formula: C39H61N3O7
• Molecular Weight: 683.93 g/mol
• Exact Mass: 683.45
• IUPAC Name: [(3S,5R,8R)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-2-amino-3-phenylpropanoate
• SMILES: COCCCOc1cc(C[C@@H](CC[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)OC(=O)[C@@H](N)Cc2ccccc2)C(C)C)ccc1OC
• InChI: InChI=1S/C39H61N3O7/c1-26(2)30(21-29-15-18-34(47-8)35(23-29)48-20-12-19-46-7)16-17-31(49-37(44)33(40)22-28-13-10-9-11-14-28)24-32(27(3)4)36(43)42-25-39(5,6)38(41)45/h9-11,13-15,18,23,26-27,30-33H,12,16-17,19-22,24-25,40H2,1-8H3,(H2,41,45)(H,42,43)/t30-,31-,32+,33+/m1/s1
• InChIKey: HQSLAZRIEDPHQR-FYZVQMPESA-N
• XLogP: 5.48
• TPSA: 152.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.93
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-2-amino-3-phenylpropanoate?

The IUPAC name of [(3S,5R,8R)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-2-amino-3-phenylpropanoate (CID 143057542) is [(3S,5R,8R)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-2-amino-3-phenylpropanoate.

What is the SMILES notation for [(3S,5R,8R)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-2-amino-3-phenylpropanoate?

The canonical SMILES for [(3S,5R,8R)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-2-amino-3-phenylpropanoate is COCCCOc1cc(C[C@@H](CC[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)OC(=O)[C@@H](N)Cc2ccccc2)C(C)C)ccc1OC.

What is the InChIKey of [(3S,5R,8R)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-2-amino-3-phenylpropanoate?

The InChIKey is HQSLAZRIEDPHQR-FYZVQMPESA-N. The full InChI is InChI=1S/C39H61N3O7/c1-26(2)30(21-29-15-18-34(47-8)35(23-29)48-20-12-19-46-7)16-17-31(49-37(44)33(40)22-28-13-10-9-11-14-28)24-32(27(3)4)36(43)42-25-39(5,6)38(41)45/h9-11,13-15,18,23,26-27,30-33H,12,16-17,19-22,24-25,40H2,1-8H3,(H2,41,45)(H,42,43)/t30-,31-,32+,33+/m1/s1.

What are the key properties of [(3S,5R,8R)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-2-amino-3-phenylpropanoate?

[(3S,5R,8R)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-2-amino-3-phenylpropanoate has a molecular weight of 683.93 g/mol, XLogP of 5.48, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,8R)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 143057542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).