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

C37H64N6O7 — CID 130195152

About 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide

2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide (PubChem CID 130195152) has the molecular formula C37H64N6O7 and a molecular weight of 704.95 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide
• PubChem CID: 130195152
• Molecular Formula: C37H64N6O7
• Molecular Weight: 704.95 g/mol
• Exact Mass: 704.48
• IUPAC Name: 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccccn1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)[C@@H](C)O
• InChI: InChI=1S/C37H64N6O7/c1-12-24(4)33(42(9)37(48)31(26(6)44)40-36(47)32(23(2)3)41(7)8)29(49-10)22-30(45)43-21-15-17-28(43)34(50-11)25(5)35(46)39-20-18-27-16-13-14-19-38-27/h13-14,16,19,23-26,28-29,31-34,44H,12,15,17-18,20-22H2,1-11H3,(H,39,46)(H,40,47)/t24-,25+,26+,28-,29+,31-,32?,33-,34+/m0/s1
• InChIKey: YDPUUBGDCBRMQO-MDIFQIBDSA-N
• XLogP: 2.11
• TPSA: 153.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.95
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide?

The IUPAC name of 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide (CID 130195152) is 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide.

What is the SMILES notation for 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide?

The canonical SMILES for 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccccn1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)[C@@H](C)O.

What is the InChIKey of 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide?

The InChIKey is YDPUUBGDCBRMQO-MDIFQIBDSA-N. The full InChI is InChI=1S/C37H64N6O7/c1-12-24(4)33(42(9)37(48)31(26(6)44)40-36(47)32(23(2)3)41(7)8)29(49-10)22-30(45)43-21-15-17-28(43)34(50-11)25(5)35(46)39-20-18-27-16-13-14-19-38-27/h13-14,16,19,23-26,28-29,31-34,44H,12,15,17-18,20-22H2,1-11H3,(H,39,46)(H,40,47)/t24-,25+,26+,28-,29+,31-,32?,33-,34+/m0/s1.

What are the key properties of 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide?

2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide has a molecular weight of 704.95 g/mol, XLogP of 2.11, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-2-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 130195152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).