(2S)-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R,3S)-3-phenylbutan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanamide

C46H74N6O6 — CID 167284272

About (2S)-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R,3S)-3-phenylbutan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanamide

(2S)-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R,3S)-3-phenylbutan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanamide (PubChem CID 167284272) has the molecular formula C46H74N6O6 and a molecular weight of 807.13 g/mol. Its IUPAC name is (2S)-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R,3S)-3-phenylbutan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R,3S)-3-phenylbutan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanamide
• PubChem CID: 167284272
• Molecular Formula: C46H74N6O6
• Molecular Weight: 807.13 g/mol
• Exact Mass: 806.57
• IUPAC Name: (2S)-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R,3S)-3-phenylbutan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanamide
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](C)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)Cc1ccncc1)C(C)C
• InChI: InChI=1S/C46H74N6O6/c1-14-31(6)42(51(11)46(56)40(29(2)3)49-45(55)41(30(4)5)50(10)28-35-22-24-47-25-23-35)38(57-12)27-39(53)52-26-18-21-37(52)43(58-13)33(8)44(54)48-34(9)32(7)36-19-16-15-17-20-36/h15-17,19-20,22-25,29-34,37-38,40-43H,14,18,21,26-28H2,1-13H3,(H,48,54)(H,49,55)/t31-,32+,33+,34+,37-,38+,40-,41?,42?,43+/m0/s1
• InChIKey: HXKSNKYVLKSGOE-YNHXVIKYSA-N
• XLogP: 5.91
• TPSA: 133.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.13
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R,3S)-3-phenylbutan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R,3S)-3-phenylbutan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanamide (CID 167284272) is (2S)-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R,3S)-3-phenylbutan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R,3S)-3-phenylbutan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R,3S)-3-phenylbutan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanamide is CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](C)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)Cc1ccncc1)C(C)C.

What is the InChIKey of (2S)-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R,3S)-3-phenylbutan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanamide?

The InChIKey is HXKSNKYVLKSGOE-YNHXVIKYSA-N. The full InChI is InChI=1S/C46H74N6O6/c1-14-31(6)42(51(11)46(56)40(29(2)3)49-45(55)41(30(4)5)50(10)28-35-22-24-47-25-23-35)38(57-12)27-39(53)52-26-18-21-37(52)43(58-13)33(8)44(54)48-34(9)32(7)36-19-16-15-17-20-36/h15-17,19-20,22-25,29-34,37-38,40-43H,14,18,21,26-28H2,1-13H3,(H,48,54)(H,49,55)/t31-,32+,33+,34+,37-,38+,40-,41?,42?,43+/m0/s1.

What are the key properties of (2S)-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R,3S)-3-phenylbutan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanamide?

(2S)-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R,3S)-3-phenylbutan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanamide has a molecular weight of 807.13 g/mol, XLogP of 5.91, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R,3S)-3-phenylbutan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanamide is sourced from PubChem (CID 167284272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).