(2S)-2-[[(2S)-2-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C47H73N7O9 — CID 155196769

About (2S)-2-[[(2S)-2-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[[(2S)-2-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 155196769) has the molecular formula C47H73N7O9 and a molecular weight of 880.14 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 155196769
• Molecular Formula: C47H73N7O9
• Molecular Weight: 880.14 g/mol
• Exact Mass: 879.55
• IUPAC Name: (2S)-2-[[(2S)-2-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccncc1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)CCON1C(=O)c2ccccc2C1O)C(C)C
• InChI: InChI=1S/C47H73N7O9/c1-12-31(6)41(37(61-10)28-38(55)53-25-15-18-36(53)42(62-11)32(7)43(56)49-24-21-33-19-22-48-23-20-33)52(9)47(60)39(29(2)3)50-44(57)40(30(4)5)51(8)26-27-63-54-45(58)34-16-13-14-17-35(34)46(54)59/h13-14,16-17,19-20,22-23,29-32,36-37,39-42,45,58H,12,15,18,21,24-28H2,1-11H3,(H,49,56)(H,50,57)/t31-,32+,36-,37+,39-,40?,41-,42+,45?/m0/s1
• InChIKey: RVIRPZFKNVIYTC-HQECHXRZSA-N
• XLogP: 3.84
• TPSA: 183.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.14
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 155196769) is (2S)-2-[[(2S)-2-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccncc1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)CCON1C(=O)c2ccccc2C1O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is RVIRPZFKNVIYTC-HQECHXRZSA-N. The full InChI is InChI=1S/C47H73N7O9/c1-12-31(6)41(37(61-10)28-38(55)53-25-15-18-36(53)42(62-11)32(7)43(56)49-24-21-33-19-22-48-23-20-33)52(9)47(60)39(29(2)3)50-44(57)40(30(4)5)51(8)26-27-63-54-45(58)34-16-13-14-17-35(34)46(54)59/h13-14,16-17,19-20,22-23,29-32,36-37,39-42,45,58H,12,15,18,21,24-28H2,1-11H3,(H,49,56)(H,50,57)/t31-,32+,36-,37+,39-,40?,41-,42+,45?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

(2S)-2-[[(2S)-2-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 880.14 g/mol, XLogP of 3.84, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 155196769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).