methyl (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]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-1,3-oxazolidine-3-carboxylate

C46H70N4O12 — CID 123808730

About methyl (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]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-1,3-oxazolidine-3-carboxylate

methyl (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]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-1,3-oxazolidine-3-carboxylate (PubChem CID 123808730) has the molecular formula C46H70N4O12 and a molecular weight of 871.08 g/mol. Its IUPAC name is methyl (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]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (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]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-1,3-oxazolidine-3-carboxylate
• PubChem CID: 123808730
• Molecular Formula: C46H70N4O12
• Molecular Weight: 871.08 g/mol
• Exact Mass: 870.50
• IUPAC Name: methyl (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]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-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)OC(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)N2C(=O)OC)C(C)C)ccc1OC
• InChI: InChI=1S/C46H70N4O12/c1-28(2)33(22-32-18-19-36(57-10)38(23-32)59-21-15-20-56-9)24-35-37(25-34(29(3)4)40(51)48-27-46(7,8)42(47)53)61-45(50(35)44(55)58-11)62-41(52)39(30(5)6)49-43(54)60-26-31-16-13-12-14-17-31/h12-14,16-19,23,28-30,33-35,37,39,45H,15,20-22,24-27H2,1-11H3,(H2,47,53)(H,48,51)(H,49,54)/t33-,34-,35-,37-,39-,45?/m0/s1
• InChIKey: ZGFQZTTYVSOLLQ-VXSJITJDSA-N
• XLogP: 6.22
• TPSA: 203.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.08
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (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]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-1,3-oxazolidine-3-carboxylate?

The IUPAC name of methyl (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]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-1,3-oxazolidine-3-carboxylate (CID 123808730) is methyl (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]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for methyl (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]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for methyl (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]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-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)OC(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)N2C(=O)OC)C(C)C)ccc1OC.

What is the InChIKey of methyl (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]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-1,3-oxazolidine-3-carboxylate?

The InChIKey is ZGFQZTTYVSOLLQ-VXSJITJDSA-N. The full InChI is InChI=1S/C46H70N4O12/c1-28(2)33(22-32-18-19-36(57-10)38(23-32)59-21-15-20-56-9)24-35-37(25-34(29(3)4)40(51)48-27-46(7,8)42(47)53)61-45(50(35)44(55)58-11)62-41(52)39(30(5)6)49-43(54)60-26-31-16-13-12-14-17-31/h12-14,16-19,23,28-30,33-35,37,39,45H,15,20-22,24-27H2,1-11H3,(H2,47,53)(H,48,51)(H,49,54)/t33-,34-,35-,37-,39-,45?/m0/s1.

What are the key properties of methyl (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]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-1,3-oxazolidine-3-carboxylate?

methyl (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]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-1,3-oxazolidine-3-carboxylate has a molecular weight of 871.08 g/mol, XLogP of 6.22, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (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]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 123808730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).