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

C38H62N4O10 — CID 67171322

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

[2-(aminomethyl)cyclopropanecarbonyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 67171322) has the molecular formula C38H62N4O10 and a molecular weight of 734.93 g/mol. Its IUPAC name is [2-(aminomethyl)cyclopropanecarbonyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(aminomethyl)cyclopropanecarbonyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 67171322
• Molecular Formula: C38H62N4O10
• Molecular Weight: 734.93 g/mol
• Exact Mass: 734.45
• IUPAC Name: [2-(aminomethyl)cyclopropanecarbonyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate
• SMILES: COCCCOc1cc(C[C@@H](C[C@H]2[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)OCN2C(=O)OCOC(=O)C2CC2CN)C(C)C)ccc1OC
• InChI: InChI=1S/C38H62N4O10/c1-23(2)26(14-25-10-11-31(48-8)33(15-25)49-13-9-12-47-7)17-30-32(18-28(24(3)4)34(43)41-20-38(5,6)36(40)45)50-21-42(30)37(46)52-22-51-35(44)29-16-27(29)19-39/h10-11,15,23-24,26-30,32H,9,12-14,16-22,39H2,1-8H3,(H2,40,45)(H,41,43)/t26-,27?,28-,29?,30-,32-/m0/s1
• InChIKey: KNOJDMJJNSFJTL-LSVRJEDNSA-N
• XLogP: 3.86
• TPSA: 190.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.93
LogP ≤ 5	3.86
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)cyclopropanecarbonyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of [2-(aminomethyl)cyclopropanecarbonyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate (CID 67171322) is [2-(aminomethyl)cyclopropanecarbonyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate.

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

The canonical SMILES for [2-(aminomethyl)cyclopropanecarbonyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate is COCCCOc1cc(C[C@@H](C[C@H]2[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)OCN2C(=O)OCOC(=O)C2CC2CN)C(C)C)ccc1OC.

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

The InChIKey is KNOJDMJJNSFJTL-LSVRJEDNSA-N. The full InChI is InChI=1S/C38H62N4O10/c1-23(2)26(14-25-10-11-31(48-8)33(15-25)49-13-9-12-47-7)17-30-32(18-28(24(3)4)34(43)41-20-38(5,6)36(40)45)50-21-42(30)37(46)52-22-51-35(44)29-16-27(29)19-39/h10-11,15,23-24,26-30,32H,9,12-14,16-22,39H2,1-8H3,(H2,40,45)(H,41,43)/t26-,27?,28-,29?,30-,32-/m0/s1.

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

[2-(aminomethyl)cyclopropanecarbonyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 734.93 g/mol, XLogP of 3.86, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(aminomethyl)cyclopropanecarbonyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67171322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).