(2S)-N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

C40H67N5O8 — CID 118192866

About (2S)-N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

(2S)-N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 118192866) has the molecular formula C40H67N5O8 and a molecular weight of 746.00 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 118192866
• Molecular Formula: C40H67N5O8
• Molecular Weight: 746.00 g/mol
• Exact Mass: 745.50
• IUPAC Name: (2S)-N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• SMILES: CCC(C)[C@@H]([C@@H](CC(=O)N1C[C@H](OC)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](C)C(=O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C40H67N5O8/c1-14-25(6)35(44(10)40(50)34(24(4)5)43-39(49)33(41-9)23(2)3)31(52-12)21-32(46)45-22-29(51-11)20-30(45)37(53-13)26(7)38(48)42-27(8)36(47)28-18-16-15-17-19-28/h15-19,23-27,29-31,33-35,37,41H,14,20-22H2,1-13H3,(H,42,48)(H,43,49)/t25?,26-,27+,29-,30+,31-,33+,34+,35+,37-/m1/s1
• InChIKey: DUQQJEUNQFORQU-AVXPXLKCSA-N
• XLogP: 3.30
• TPSA: 155.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.00
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 118192866) is (2S)-N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is CCC(C)[C@@H]([C@@H](CC(=O)N1C[C@H](OC)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](C)C(=O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The InChIKey is DUQQJEUNQFORQU-AVXPXLKCSA-N. The full InChI is InChI=1S/C40H67N5O8/c1-14-25(6)35(44(10)40(50)34(24(4)5)43-39(49)33(41-9)23(2)3)31(52-12)21-32(46)45-22-29(51-11)20-30(45)37(53-13)26(7)38(48)42-27(8)36(47)28-18-16-15-17-19-28/h15-19,23-27,29-31,33-35,37,41H,14,20-22H2,1-13H3,(H,42,48)(H,43,49)/t25?,26-,27+,29-,30+,31-,33+,34+,35+,37-/m1/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

(2S)-N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 746.00 g/mol, XLogP of 3.30, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 118192866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).