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

C37H65N5O7S — CID 90091319

About (2S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)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,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 90091319) has the molecular formula C37H65N5O7S and a molecular weight of 724.02 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)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,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 90091319
• Molecular Formula: C37H65N5O7S
• Molecular Weight: 724.02 g/mol
• Exact Mass: 723.46
• IUPAC Name: (2S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@H](OC)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1cccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C37H65N5O7S/c1-13-24(6)33(41(9)37(46)32(23(4)5)40-36(45)31(38-8)22(2)3)29(48-11)20-30(43)42-21-26(47-10)19-28(42)34(49-12)25(7)35(44)39-17-16-27-15-14-18-50-27/h14-15,18,22-26,28-29,31-34,38H,13,16-17,19-21H2,1-12H3,(H,39,44)(H,40,45)/t24-,25+,26+,28-,29+,31-,32-,33-,34+/m0/s1
• InChIKey: ATNIUSUIKXKLQA-OKXSGVMRSA-N
• XLogP: 3.34
• TPSA: 138.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.02
LogP ≤ 5	3.34
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,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)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,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 90091319) is (2S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)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,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)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,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@H](OC)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1cccs1)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,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)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 ATNIUSUIKXKLQA-OKXSGVMRSA-N. The full InChI is InChI=1S/C37H65N5O7S/c1-13-24(6)33(41(9)37(46)32(23(4)5)40-36(45)31(38-8)22(2)3)29(48-11)20-30(43)42-21-26(47-10)19-28(42)34(49-12)25(7)35(44)39-17-16-27-15-14-18-50-27/h14-15,18,22-26,28-29,31-34,38H,13,16-17,19-21H2,1-12H3,(H,39,44)(H,40,45)/t24-,25+,26+,28-,29+,31-,32-,33-,34+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)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,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)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 724.02 g/mol, XLogP of 3.34, 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,5S)-3-methoxy-1-[(2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-thiophen-2-ylethylamino)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 90091319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).