methyl (2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate

C30H54N4O8 — CID 129071765

About methyl (2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate

methyl (2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate (PubChem CID 129071765) has the molecular formula C30H54N4O8 and a molecular weight of 598.78 g/mol. Its IUPAC name is methyl (2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl (2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate
• PubChem CID: 129071765
• Molecular Formula: C30H54N4O8
• Molecular Weight: 598.78 g/mol
• Exact Mass: 598.39
• IUPAC Name: methyl (2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)OC)OC)N(C)C(=O)C(NC(=O)N1CCOCC1)C(C)C
• InChI: InChI=1S/C30H54N4O8/c1-10-20(4)26(32(6)28(36)25(19(2)3)31-30(38)33-14-16-42-17-15-33)23(39-7)18-24(35)34-13-11-12-22(34)27(40-8)21(5)29(37)41-9/h19-23,25-27H,10-18H2,1-9H3,(H,31,38)/t20-,21+,22?,23+,25?,26-,27+/m0/s1
• InChIKey: VLQOSCRBGQSWGF-NQCXGLCGSA-N
• XLogP: 2.15
• TPSA: 126.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.78
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate?

The IUPAC name of methyl (2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate (CID 129071765) is methyl (2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate.

What is the SMILES notation for methyl (2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate?

The canonical SMILES for methyl (2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)OC)OC)N(C)C(=O)C(NC(=O)N1CCOCC1)C(C)C.

What is the InChIKey of methyl (2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate?

The InChIKey is VLQOSCRBGQSWGF-NQCXGLCGSA-N. The full InChI is InChI=1S/C30H54N4O8/c1-10-20(4)26(32(6)28(36)25(19(2)3)31-30(38)33-14-16-42-17-15-33)23(39-7)18-24(35)34-13-11-12-22(34)27(40-8)21(5)29(37)41-9/h19-23,25-27H,10-18H2,1-9H3,(H,31,38)/t20-,21+,22?,23+,25?,26-,27+/m0/s1.

What are the key properties of methyl (2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate?

methyl (2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate has a molecular weight of 598.78 g/mol, XLogP of 2.15, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate is sourced from PubChem (CID 129071765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).