(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[hydroxy(dimethyl)silyl]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methylidene-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C45H78N6O8Si — CID 174012260

About (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[hydroxy(dimethyl)silyl]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methylidene-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[hydroxy(dimethyl)silyl]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methylidene-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 174012260) has the molecular formula C45H78N6O8Si and a molecular weight of 859.24 g/mol. Its IUPAC name is (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[hydroxy(dimethyl)silyl]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methylidene-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[hydroxy(dimethyl)silyl]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methylidene-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 174012260
• Molecular Formula: C45H78N6O8Si
• Molecular Weight: 859.24 g/mol
• Exact Mass: 858.57
• IUPAC Name: (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[hydroxy(dimethyl)silyl]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methylidene-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: C=C(CC)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC[Si](C)(C)O)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C45H78N6O8Si/c1-15-31(6)40(50(10)45(56)38(29(2)3)48-44(55)39(30(4)5)49(8)9)36(58-11)28-37(52)51-25-19-23-35(51)41(59-12)32(7)42(53)47-34(27-33-21-17-16-18-22-33)43(54)46-24-20-26-60(13,14)57/h16-18,21-22,29-30,32,34-36,38-41,57H,6,15,19-20,23-28H2,1-5,7-14H3,(H,46,54)(H,47,53)(H,48,55)/t32-,34+,35+,36-,38+,39?,40+,41-/m1/s1
• InChIKey: UWRVVBLRVHLARS-MUBSGUIHSA-N
• XLogP: 3.98
• TPSA: 169.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	859.24
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[hydroxy(dimethyl)silyl]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methylidene-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[hydroxy(dimethyl)silyl]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methylidene-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 174012260) is (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[hydroxy(dimethyl)silyl]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methylidene-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[hydroxy(dimethyl)silyl]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methylidene-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[hydroxy(dimethyl)silyl]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methylidene-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is C=C(CC)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC[Si](C)(C)O)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[hydroxy(dimethyl)silyl]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methylidene-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is UWRVVBLRVHLARS-MUBSGUIHSA-N. The full InChI is InChI=1S/C45H78N6O8Si/c1-15-31(6)40(50(10)45(56)38(29(2)3)48-44(55)39(30(4)5)49(8)9)36(58-11)28-37(52)51-25-19-23-35(51)41(59-12)32(7)42(53)47-34(27-33-21-17-16-18-22-33)43(54)46-24-20-26-60(13,14)57/h16-18,21-22,29-30,32,34-36,38-41,57H,6,15,19-20,23-28H2,1-5,7-14H3,(H,46,54)(H,47,53)(H,48,55)/t32-,34+,35+,36-,38+,39?,40+,41-/m1/s1.

What are the key properties of (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[hydroxy(dimethyl)silyl]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methylidene-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[hydroxy(dimethyl)silyl]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methylidene-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 859.24 g/mol, XLogP of 3.98, 25 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[hydroxy(dimethyl)silyl]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methylidene-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 174012260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).