[(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] propanoate

C33H56N2O7 — CID 163932073

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] propanoate

[(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] propanoate (PubChem CID 163932073) has the molecular formula C33H56N2O7 and a molecular weight of 592.82 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] propanoate.

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] propanoate
• PubChem CID: 163932073
• Molecular Formula: C33H56N2O7
• Molecular Weight: 592.82 g/mol
• Exact Mass: 592.41
• 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] propanoate
• SMILES: CCC(=O)O[C@H](CC[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C
• InChI: InChI=1S/C33H56N2O7/c1-10-30(36)42-26(20-27(23(4)5)31(37)35-21-33(6,7)32(34)38)14-13-25(22(2)3)18-24-12-15-28(40-9)29(19-24)41-17-11-16-39-8/h12,15,19,22-23,25-27H,10-11,13-14,16-18,20-21H2,1-9H3,(H2,34,38)(H,35,37)/t25-,26-,27+/m1/s1
• InChIKey: RJNJARZHBVJFOH-PFBJBMPXSA-N
• XLogP: 5.32
• TPSA: 126.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.82
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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] propanoate?

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] propanoate (CID 163932073) 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] propanoate.

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] propanoate?

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] propanoate is CCC(=O)O[C@H](CC[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C.

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] propanoate?

The InChIKey is RJNJARZHBVJFOH-PFBJBMPXSA-N. The full InChI is InChI=1S/C33H56N2O7/c1-10-30(36)42-26(20-27(23(4)5)31(37)35-21-33(6,7)32(34)38)14-13-25(22(2)3)18-24-12-15-28(40-9)29(19-24)41-17-11-16-39-8/h12,15,19,22-23,25-27H,10-11,13-14,16-18,20-21H2,1-9H3,(H2,34,38)(H,35,37)/t25-,26-,27+/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] propanoate?

[(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] propanoate has a molecular weight of 592.82 g/mol, XLogP of 5.32, 21 rotatable bonds, 2 hydrogen bond donors, and 7 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] propanoate is sourced from PubChem (CID 163932073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).