(2S)-2-[[2-(dimethylamino)acetyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-[4-(propan-2-ylamino)phenyl]-1-(quinolin-3-ylamino)propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C49H74N8O7 — CID 134182206

About (2S)-2-[[2-(dimethylamino)acetyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-[4-(propan-2-ylamino)phenyl]-1-(quinolin-3-ylamino)propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[[2-(dimethylamino)acetyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-[4-(propan-2-ylamino)phenyl]-1-(quinolin-3-ylamino)propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 134182206) has the molecular formula C49H74N8O7 and a molecular weight of 887.18 g/mol. Its IUPAC name is (2S)-2-[[2-(dimethylamino)acetyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-[4-(propan-2-ylamino)phenyl]-1-(quinolin-3-ylamino)propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(dimethylamino)acetyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-[4-(propan-2-ylamino)phenyl]-1-(quinolin-3-ylamino)propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 134182206
• Molecular Formula: C49H74N8O7
• Molecular Weight: 887.18 g/mol
• Exact Mass: 886.57
• IUPAC Name: (2S)-2-[[2-(dimethylamino)acetyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-[4-(propan-2-ylamino)phenyl]-1-(quinolin-3-ylamino)propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccc(NC(C)C)cc1)C(=O)Nc1cnc2ccccc2c1)OC)N(C)C(=O)[C@@H](NC(=O)CN(C)C)C(C)C
• InChI: InChI=1S/C49H74N8O7/c1-13-32(6)45(56(10)49(62)44(30(2)3)54-42(58)29-55(8)9)41(63-11)27-43(59)57-24-16-19-40(57)46(64-12)33(7)47(60)53-39(25-34-20-22-36(23-21-34)51-31(4)5)48(61)52-37-26-35-17-14-15-18-38(35)50-28-37/h14-15,17-18,20-23,26,28,30-33,39-41,44-46,51H,13,16,19,24-25,27,29H2,1-12H3,(H,52,61)(H,53,60)(H,54,58)/t32-,33+,39-,40?,41+,44-,45-,46+/m0/s1
• InChIKey: VJIZHHHRJMYGGM-KNFYTULYSA-N
• XLogP: 5.34
• TPSA: 174.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.18
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(dimethylamino)acetyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-[4-(propan-2-ylamino)phenyl]-1-(quinolin-3-ylamino)propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[[2-(dimethylamino)acetyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-[4-(propan-2-ylamino)phenyl]-1-(quinolin-3-ylamino)propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 134182206) is (2S)-2-[[2-(dimethylamino)acetyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-[4-(propan-2-ylamino)phenyl]-1-(quinolin-3-ylamino)propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[[2-(dimethylamino)acetyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-[4-(propan-2-ylamino)phenyl]-1-(quinolin-3-ylamino)propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[[2-(dimethylamino)acetyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-[4-(propan-2-ylamino)phenyl]-1-(quinolin-3-ylamino)propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccc(NC(C)C)cc1)C(=O)Nc1cnc2ccccc2c1)OC)N(C)C(=O)[C@@H](NC(=O)CN(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[2-(dimethylamino)acetyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-[4-(propan-2-ylamino)phenyl]-1-(quinolin-3-ylamino)propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is VJIZHHHRJMYGGM-KNFYTULYSA-N. The full InChI is InChI=1S/C49H74N8O7/c1-13-32(6)45(56(10)49(62)44(30(2)3)54-42(58)29-55(8)9)41(63-11)27-43(59)57-24-16-19-40(57)46(64-12)33(7)47(60)53-39(25-34-20-22-36(23-21-34)51-31(4)5)48(61)52-37-26-35-17-14-15-18-38(35)50-28-37/h14-15,17-18,20-23,26,28,30-33,39-41,44-46,51H,13,16,19,24-25,27,29H2,1-12H3,(H,52,61)(H,53,60)(H,54,58)/t32-,33+,39-,40?,41+,44-,45-,46+/m0/s1.

What are the key properties of (2S)-2-[[2-(dimethylamino)acetyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-[4-(propan-2-ylamino)phenyl]-1-(quinolin-3-ylamino)propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

(2S)-2-[[2-(dimethylamino)acetyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-[4-(propan-2-ylamino)phenyl]-1-(quinolin-3-ylamino)propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 887.18 g/mol, XLogP of 5.34, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(dimethylamino)acetyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-[4-(propan-2-ylamino)phenyl]-1-(quinolin-3-ylamino)propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 134182206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).