(1R,3S,4S)-N-[(2S)-1-[[(3S,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-pyrimidin-2-ylethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C43H65N7O6 — CID 118175008

About (1R,3S,4S)-N-[(2S)-1-[[(3S,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-pyrimidin-2-ylethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(2S)-1-[[(3S,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-pyrimidin-2-ylethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 118175008) has the molecular formula C43H65N7O6 and a molecular weight of 776.04 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(2S)-1-[[(3S,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-pyrimidin-2-ylethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,4S)-N-[(2S)-1-[[(3S,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-pyrimidin-2-ylethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 118175008
• Molecular Formula: C43H65N7O6
• Molecular Weight: 776.04 g/mol
• Exact Mass: 775.50
• IUPAC Name: (1R,3S,4S)-N-[(2S)-1-[[(3S,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-pyrimidin-2-ylethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• 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)c1ncccn1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C
• InChI: InChI=1S/C43H65N7O6/c1-9-27(4)38(49(6)43(54)36(26(2)3)48-42(53)37-30-18-19-31(24-30)46-37)34(55-7)25-35(51)50-22-13-17-33(50)39(56-8)28(5)41(52)47-32(40-44-20-14-21-45-40)23-29-15-11-10-12-16-29/h10-12,14-16,20-21,26-28,30-34,36-39,46H,9,13,17-19,22-25H2,1-8H3,(H,47,52)(H,48,53)/t27-,28+,30-,31+,32+,33-,34-,36-,37-,38-,39+/m0/s1
• InChIKey: WYRSMBGFLPEDJE-DROJMBSDSA-N
• XLogP: 4.08
• TPSA: 155.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.04
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(2S)-1-[[(3S,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-pyrimidin-2-ylethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (1R,3S,4S)-N-[(2S)-1-[[(3S,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-pyrimidin-2-ylethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 118175008) is (1R,3S,4S)-N-[(2S)-1-[[(3S,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-pyrimidin-2-ylethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (1R,3S,4S)-N-[(2S)-1-[[(3S,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-pyrimidin-2-ylethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (1R,3S,4S)-N-[(2S)-1-[[(3S,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-pyrimidin-2-ylethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide 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)c1ncccn1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.

What is the InChIKey of (1R,3S,4S)-N-[(2S)-1-[[(3S,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-pyrimidin-2-ylethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is WYRSMBGFLPEDJE-DROJMBSDSA-N. The full InChI is InChI=1S/C43H65N7O6/c1-9-27(4)38(49(6)43(54)36(26(2)3)48-42(53)37-30-18-19-31(24-30)46-37)34(55-7)25-35(51)50-22-13-17-33(50)39(56-8)28(5)41(52)47-32(40-44-20-14-21-45-40)23-29-15-11-10-12-16-29/h10-12,14-16,20-21,26-28,30-34,36-39,46H,9,13,17-19,22-25H2,1-8H3,(H,47,52)(H,48,53)/t27-,28+,30-,31+,32+,33-,34-,36-,37-,38-,39+/m0/s1.

What are the key properties of (1R,3S,4S)-N-[(2S)-1-[[(3S,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-pyrimidin-2-ylethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(1R,3S,4S)-N-[(2S)-1-[[(3S,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-pyrimidin-2-ylethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 776.04 g/mol, XLogP of 4.08, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S)-N-[(2S)-1-[[(3S,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-pyrimidin-2-ylethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 118175008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).