(2R,5S)-2-[(1S)-1-aminoethyl]-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxoheptanamide

C40H68N4O6 — CID 159894575

About (2R,5S)-2-[(1S)-1-aminoethyl]-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxoheptanamide

(2R,5S)-2-[(1S)-1-aminoethyl]-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxoheptanamide (PubChem CID 159894575) has the molecular formula C40H68N4O6 and a molecular weight of 701.01 g/mol. Its IUPAC name is (2R,5S)-2-[(1S)-1-aminoethyl]-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-2-[(1S)-1-aminoethyl]-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxoheptanamide
• PubChem CID: 159894575
• Molecular Formula: C40H68N4O6
• Molecular Weight: 701.01 g/mol
• Exact Mass: 700.51
• IUPAC Name: (2R,5S)-2-[(1S)-1-aminoethyl]-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxoheptanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CCCc1ccccc1)OC)N(C)C(=O)[C@H](CC(=O)[C@H](C(C)C)N(C)C)[C@H](C)N
• InChI: InChI=1S/C40H68N4O6/c1-12-27(4)38(43(9)40(48)31(29(6)41)24-34(46)37(26(2)3)42(7)8)35(49-10)25-36(47)44-23-17-21-32(44)39(50-11)28(5)33(45)22-16-20-30-18-14-13-15-19-30/h13-15,18-19,26-29,31-32,35,37-39H,12,16-17,20-25,41H2,1-11H3/t27-,28-,29-,31+,32-,35+,37-,38-,39+/m0/s1
• InChIKey: NVEIGAIYPYUZQG-TVGWZLNRSA-N
• XLogP: 5.01
• TPSA: 122.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.01
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[(1S)-1-aminoethyl]-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxoheptanamide?

The IUPAC name of (2R,5S)-2-[(1S)-1-aminoethyl]-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxoheptanamide (CID 159894575) is (2R,5S)-2-[(1S)-1-aminoethyl]-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-2-[(1S)-1-aminoethyl]-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-2-[(1S)-1-aminoethyl]-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxoheptanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CCCc1ccccc1)OC)N(C)C(=O)[C@H](CC(=O)[C@H](C(C)C)N(C)C)[C@H](C)N.

What is the InChIKey of (2R,5S)-2-[(1S)-1-aminoethyl]-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxoheptanamide?

The InChIKey is NVEIGAIYPYUZQG-TVGWZLNRSA-N. The full InChI is InChI=1S/C40H68N4O6/c1-12-27(4)38(43(9)40(48)31(29(6)41)24-34(46)37(26(2)3)42(7)8)35(49-10)25-36(47)44-23-17-21-32(44)39(50-11)28(5)33(45)22-16-20-30-18-14-13-15-19-30/h13-15,18-19,26-29,31-32,35,37-39H,12,16-17,20-25,41H2,1-11H3/t27-,28-,29-,31+,32-,35+,37-,38-,39+/m0/s1.

What are the key properties of (2R,5S)-2-[(1S)-1-aminoethyl]-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxoheptanamide?

(2R,5S)-2-[(1S)-1-aminoethyl]-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxoheptanamide has a molecular weight of 701.01 g/mol, XLogP of 5.01, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[(1S)-1-aminoethyl]-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxoheptanamide is sourced from PubChem (CID 159894575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).