(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid

C54H79N7O11 — CID 162095881

About (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid

(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid (PubChem CID 162095881) has the molecular formula C54H79N7O11 and a molecular weight of 1002.26 g/mol. Its IUPAC name is (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
• PubChem CID: 162095881
• Molecular Formula: C54H79N7O11
• Molecular Weight: 1002.26 g/mol
• Exact Mass: 1001.58
• IUPAC Name: (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
• 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)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)CCCn1cc(CN2C(=O)CC(C)C2=O)nn1)C(C)C
• InChI: InChI=1S/C54H79N7O11/c1-10-33(4)49(45(71-8)29-48(66)59-23-14-18-42(59)51(72-9)35(6)43(62)27-38(54(69)70)25-36-16-12-11-13-17-36)57(7)53(68)41(32(2)3)28-44(63)50-37-20-21-40(26-37)61(50)46(64)19-15-22-58-30-39(55-56-58)31-60-47(65)24-34(5)52(60)67/h11-13,16-17,30,32-35,37-38,40-42,45,49-51H,10,14-15,18-29,31H2,1-9H3,(H,69,70)/t33-,34?,35-,37-,38+,40+,41-,42-,45+,49-,50-,51+/m0/s1
• InChIKey: KEXZAKLFLZHMRA-SEJZOEIWSA-N
• XLogP: 5.39
• TPSA: 218.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.26
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?

The IUPAC name of (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid (CID 162095881) is (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid.

What is the SMILES notation for (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?

The canonical SMILES for (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid 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)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)CCCn1cc(CN2C(=O)CC(C)C2=O)nn1)C(C)C.

What is the InChIKey of (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?

The InChIKey is KEXZAKLFLZHMRA-SEJZOEIWSA-N. The full InChI is InChI=1S/C54H79N7O11/c1-10-33(4)49(45(71-8)29-48(66)59-23-14-18-42(59)51(72-9)35(6)43(62)27-38(54(69)70)25-36-16-12-11-13-17-36)57(7)53(68)41(32(2)3)28-44(63)50-37-20-21-40(26-37)61(50)46(64)19-15-22-58-30-39(55-56-58)31-60-47(65)24-34(5)52(60)67/h11-13,16-17,30,32-35,37-38,40-42,45,49-51H,10,14-15,18-29,31H2,1-9H3,(H,69,70)/t33-,34?,35-,37-,38+,40+,41-,42-,45+,49-,50-,51+/m0/s1.

What are the key properties of (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?

(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid has a molecular weight of 1002.26 g/mol, XLogP of 5.39, 27 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 162095881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).