methyl 3-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxopentyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]propanoate

C37H67N3O8 — CID 149496971

About methyl 3-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxopentyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]propanoate

methyl 3-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxopentyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]propanoate (PubChem CID 149496971) has the molecular formula C37H67N3O8 and a molecular weight of 681.96 g/mol. Its IUPAC name is methyl 3-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxopentyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxopentyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]propanoate
• PubChem CID: 149496971
• Molecular Formula: C37H67N3O8
• Molecular Weight: 681.96 g/mol
• Exact Mass: 681.49
• IUPAC Name: methyl 3-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxopentyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]propanoate
• SMILES: CCC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCC(=O)OC)C(C)C
• InChI: InChI=1S/C37H67N3O8/c1-14-25(7)35(31(46-11)22-32(43)40-19-16-17-28(40)36(48-13)26(8)29(41)15-2)39(10)37(45)27(23(3)4)21-30(42)34(24(5)6)38(9)20-18-33(44)47-12/h23-28,31,34-36H,14-22H2,1-13H3/t25-,26-,27-,28-,31+,34-,35-,36+/m0/s1
• InChIKey: ZGFPHMQCIOBMDV-YRFBTPSQSA-N
• XLogP: 4.64
• TPSA: 122.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.96
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxopentyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]propanoate?

The IUPAC name of methyl 3-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxopentyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]propanoate (CID 149496971) is methyl 3-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxopentyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]propanoate.

What is the SMILES notation for methyl 3-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxopentyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]propanoate?

The canonical SMILES for methyl 3-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxopentyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]propanoate is CCC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCC(=O)OC)C(C)C.

What is the InChIKey of methyl 3-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxopentyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]propanoate?

The InChIKey is ZGFPHMQCIOBMDV-YRFBTPSQSA-N. The full InChI is InChI=1S/C37H67N3O8/c1-14-25(7)35(31(46-11)22-32(43)40-19-16-17-28(40)36(48-13)26(8)29(41)15-2)39(10)37(45)27(23(3)4)21-30(42)34(24(5)6)38(9)20-18-33(44)47-12/h23-28,31,34-36H,14-22H2,1-13H3/t25-,26-,27-,28-,31+,34-,35-,36+/m0/s1.

What are the key properties of methyl 3-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxopentyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]propanoate?

methyl 3-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxopentyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]propanoate has a molecular weight of 681.96 g/mol, XLogP of 4.64, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxopentyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]propanoate is sourced from PubChem (CID 149496971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).