benzyl (2R,3S,5S)-3-acetyloxy-5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-6-methylheptanoate

C40H60N2O9 — CID 69082930

About benzyl (2R,3S,5S)-3-acetyloxy-5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-6-methylheptanoate

benzyl (2R,3S,5S)-3-acetyloxy-5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-6-methylheptanoate (PubChem CID 69082930) has the molecular formula C40H60N2O9 and a molecular weight of 712.93 g/mol. Its IUPAC name is benzyl (2R,3S,5S)-3-acetyloxy-5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-6-methylheptanoate.

Molecular Properties

• Compound Name: benzyl (2R,3S,5S)-3-acetyloxy-5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-6-methylheptanoate
• PubChem CID: 69082930
• Molecular Formula: C40H60N2O9
• Molecular Weight: 712.93 g/mol
• Exact Mass: 712.43
• IUPAC Name: benzyl (2R,3S,5S)-3-acetyloxy-5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-6-methylheptanoate
• SMILES: COCCCOc1cc(C[C@H](C[C@@H](C(=O)OCc2ccccc2)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)OC(C)=O)C(C)C)ccc1OC
• InChI: InChI=1S/C40H60N2O9/c1-26(2)31(20-30-16-17-34(48-9)36(21-30)49-19-13-18-47-8)22-33(38(45)50-24-29-14-11-10-12-15-29)35(51-28(5)43)23-32(27(3)4)37(44)42-25-40(6,7)39(41)46/h10-12,14-17,21,26-27,31-33,35H,13,18-20,22-25H2,1-9H3,(H2,41,46)(H,42,44)/t31-,32+,33-,35+/m1/s1
• InChIKey: RJQMLTHWFBDYNO-DTISMKPCSA-N
• XLogP: 5.90
• TPSA: 152.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.93
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S,5S)-3-acetyloxy-5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-6-methylheptanoate?

The IUPAC name of benzyl (2R,3S,5S)-3-acetyloxy-5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-6-methylheptanoate (CID 69082930) is benzyl (2R,3S,5S)-3-acetyloxy-5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-6-methylheptanoate.

What is the SMILES notation for benzyl (2R,3S,5S)-3-acetyloxy-5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-6-methylheptanoate?

The canonical SMILES for benzyl (2R,3S,5S)-3-acetyloxy-5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-6-methylheptanoate is COCCCOc1cc(C[C@H](C[C@@H](C(=O)OCc2ccccc2)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)OC(C)=O)C(C)C)ccc1OC.

What is the InChIKey of benzyl (2R,3S,5S)-3-acetyloxy-5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-6-methylheptanoate?

The InChIKey is RJQMLTHWFBDYNO-DTISMKPCSA-N. The full InChI is InChI=1S/C40H60N2O9/c1-26(2)31(20-30-16-17-34(48-9)36(21-30)49-19-13-18-47-8)22-33(38(45)50-24-29-14-11-10-12-15-29)35(51-28(5)43)23-32(27(3)4)37(44)42-25-40(6,7)39(41)46/h10-12,14-17,21,26-27,31-33,35H,13,18-20,22-25H2,1-9H3,(H2,41,46)(H,42,44)/t31-,32+,33-,35+/m1/s1.

What are the key properties of benzyl (2R,3S,5S)-3-acetyloxy-5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-6-methylheptanoate?

benzyl (2R,3S,5S)-3-acetyloxy-5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-6-methylheptanoate has a molecular weight of 712.93 g/mol, XLogP of 5.90, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,3S,5S)-3-acetyloxy-5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-6-methylheptanoate is sourced from PubChem (CID 69082930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).