[2-(aminomethyl)-2-methylbutanoyl]oxymethyl 5-[2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate

C39H66N4O10 — CID 123898929

About [2-(aminomethyl)-2-methylbutanoyl]oxymethyl 5-[2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate

[2-(aminomethyl)-2-methylbutanoyl]oxymethyl 5-[2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 123898929) has the molecular formula C39H66N4O10 and a molecular weight of 750.97 g/mol. Its IUPAC name is [2-(aminomethyl)-2-methylbutanoyl]oxymethyl 5-[2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(aminomethyl)-2-methylbutanoyl]oxymethyl 5-[2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 123898929
• Molecular Formula: C39H66N4O10
• Molecular Weight: 750.97 g/mol
• Exact Mass: 750.48
• IUPAC Name: [2-(aminomethyl)-2-methylbutanoyl]oxymethyl 5-[2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate
• SMILES: CCC(C)(CN)C(=O)OCOC(=O)N1COC(CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C1CC(Cc1ccc(OC)c(OCCCOC)c1)C(C)C
• InChI: InChI=1S/C39H66N4O10/c1-11-39(8,21-40)36(46)52-24-53-37(47)43-23-51-32(20-29(26(4)5)34(44)42-22-38(6,7)35(41)45)30(43)19-28(25(2)3)17-27-13-14-31(49-10)33(18-27)50-16-12-15-48-9/h13-14,18,25-26,28-30,32H,11-12,15-17,19-24,40H2,1-10H3,(H2,41,45)(H,42,44)
• InChIKey: KREBKDYEQCIZHM-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 190.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.97
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-2-methylbutanoyl]oxymethyl 5-[2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of [2-(aminomethyl)-2-methylbutanoyl]oxymethyl 5-[2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate (CID 123898929) is [2-(aminomethyl)-2-methylbutanoyl]oxymethyl 5-[2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for [2-(aminomethyl)-2-methylbutanoyl]oxymethyl 5-[2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for [2-(aminomethyl)-2-methylbutanoyl]oxymethyl 5-[2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate is CCC(C)(CN)C(=O)OCOC(=O)N1COC(CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C1CC(Cc1ccc(OC)c(OCCCOC)c1)C(C)C.

What is the InChIKey of [2-(aminomethyl)-2-methylbutanoyl]oxymethyl 5-[2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is KREBKDYEQCIZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66N4O10/c1-11-39(8,21-40)36(46)52-24-53-37(47)43-23-51-32(20-29(26(4)5)34(44)42-22-38(6,7)35(41)45)30(43)19-28(25(2)3)17-27-13-14-31(49-10)33(18-27)50-16-12-15-48-9/h13-14,18,25-26,28-30,32H,11-12,15-17,19-24,40H2,1-10H3,(H2,41,45)(H,42,44).

What are the key properties of [2-(aminomethyl)-2-methylbutanoyl]oxymethyl 5-[2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate?

[2-(aminomethyl)-2-methylbutanoyl]oxymethyl 5-[2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 750.97 g/mol, XLogP of 4.64, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(aminomethyl)-2-methylbutanoyl]oxymethyl 5-[2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 123898929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).