(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[[4-(methylamino)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C48H77N7O7 — CID 139294947

About (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[[4-(methylamino)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[[4-(methylamino)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 139294947) has the molecular formula C48H77N7O7 and a molecular weight of 864.19 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[[4-(methylamino)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[[4-(methylamino)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 139294947
• Molecular Formula: C48H77N7O7
• Molecular Weight: 864.19 g/mol
• Exact Mass: 863.59
• IUPAC Name: (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[[4-(methylamino)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]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)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C48H77N7O7/c1-14-32(6)43(54(11)48(60)41(30(2)3)52-47(59)42(31(4)5)53(9)10)39(61-12)28-40(56)55-26-18-21-38(55)44(62-13)33(7)45(57)51-37(27-34-19-16-15-17-20-34)46(58)50-29-35-22-24-36(49-8)25-23-35/h15-17,19-20,22-25,30-33,37-39,41-44,49H,14,18,21,26-29H2,1-13H3,(H,50,58)(H,51,57)(H,52,59)/t32-,33+,37-,38-,39+,41-,42-,43-,44+/m0/s1
• InChIKey: QLXKJRAWOKAEBL-YEUXTTNUSA-N
• XLogP: 4.72
• TPSA: 161.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	864.19
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[[4-(methylamino)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 139294947) is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[[4-(methylamino)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

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

The canonical SMILES for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[[4-(methylamino)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]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)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

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

The InChIKey is QLXKJRAWOKAEBL-YEUXTTNUSA-N. The full InChI is InChI=1S/C48H77N7O7/c1-14-32(6)43(54(11)48(60)41(30(2)3)52-47(59)42(31(4)5)53(9)10)39(61-12)28-40(56)55-26-18-21-38(55)44(62-13)33(7)45(57)51-37(27-34-19-16-15-17-20-34)46(58)50-29-35-22-24-36(49-8)25-23-35/h15-17,19-20,22-25,30-33,37-39,41-44,49H,14,18,21,26-29H2,1-13H3,(H,50,58)(H,51,57)(H,52,59)/t32-,33+,37-,38-,39+,41-,42-,43-,44+/m0/s1.

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

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[[4-(methylamino)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 864.19 g/mol, XLogP of 4.72, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[[4-(methylamino)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 139294947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).