(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide

C90H134N10O12 — CID 158232167

About (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide

(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide (PubChem CID 158232167) has the molecular formula C90H134N10O12 and a molecular weight of 1548.12 g/mol. Its IUPAC name is (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide
• PubChem CID: 158232167
• Molecular Formula: C90H134N10O12
• Molecular Weight: 1548.12 g/mol
• Exact Mass: 1547.02
• IUPAC Name: (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1ncccn1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](Cc1ccccc1)c1ncccn1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C
• InChI: InChI=1S/2C45H67N5O6/c2*1-9-29(4)42(49(6)45(54)35(28(2)3)26-38(52)41-32-18-19-34(24-32)48-41)39(55-7)27-40(53)50-22-13-17-36(50)43(56-8)30(5)37(51)25-33(44-46-20-14-21-47-44)23-31-15-11-10-12-16-31/h2*10-12,14-16,20-21,28-30,32-36,39,41-43,48H,9,13,17-19,22-27H2,1-8H3/t29-,30-,32-,33+,34+,35-,36-,39+,41-,42-,43+;29-,30-,32-,33-,34+,35-,36-,39+,41-,42-,43+/m00/s1
• InChIKey: GEMWKSGIBIIGQN-SPOPTCBMSA-N
• XLogP: 12.11
• TPSA: 262.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1548.12
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide?

The IUPAC name of (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide (CID 158232167) is (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide.

What is the SMILES notation for (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide?

The canonical SMILES for (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1ncccn1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](Cc1ccccc1)c1ncccn1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.

What is the InChIKey of (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide?

The InChIKey is GEMWKSGIBIIGQN-SPOPTCBMSA-N. The full InChI is InChI=1S/2C45H67N5O6/c2*1-9-29(4)42(49(6)45(54)35(28(2)3)26-38(52)41-32-18-19-34(24-32)48-41)39(55-7)27-40(53)50-22-13-17-36(50)43(56-8)30(5)37(51)25-33(44-46-20-14-21-47-44)23-31-15-11-10-12-16-31/h2*10-12,14-16,20-21,28-30,32-36,39,41-43,48H,9,13,17-19,22-27H2,1-8H3/t29-,30-,32-,33+,34+,35-,36-,39+,41-,42-,43+;29-,30-,32-,33-,34+,35-,36-,39+,41-,42-,43+/m00/s1.

What are the key properties of (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide?

(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide has a molecular weight of 1548.12 g/mol, XLogP of 12.11, 42 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide is sourced from PubChem (CID 158232167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).