methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(3S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-3-fluoropyrrolidin-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate

C51H75FN4O11 — CID 159231826

About methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(3S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-3-fluoropyrrolidin-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate

methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(3S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-3-fluoropyrrolidin-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate (PubChem CID 159231826) has the molecular formula C51H75FN4O11 and a molecular weight of 939.18 g/mol. Its IUPAC name is methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(3S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-3-fluoropyrrolidin-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate.

Molecular Properties

• Compound Name: methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(3S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-3-fluoropyrrolidin-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate
• PubChem CID: 159231826
• Molecular Formula: C51H75FN4O11
• Molecular Weight: 939.18 g/mol
• Exact Mass: 938.54
• IUPAC Name: methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(3S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-3-fluoropyrrolidin-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate
• 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)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@]1(F)CCN(C(=O)CCCCCN2C(=O)C=CC2=O)C1)C(C)C
• InChI: InChI=1S/C51H75FN4O11/c1-10-34(4)47(41(65-7)31-46(62)55-26-17-20-39(55)48(66-8)35(5)40(57)29-37(50(64)67-9)28-36-18-13-11-14-19-36)53(6)49(63)38(33(2)3)30-42(58)51(52)24-27-54(32-51)43(59)21-15-12-16-25-56-44(60)22-23-45(56)61/h11,13-14,18-19,22-23,33-35,37-39,41,47-48H,10,12,15-17,20-21,24-32H2,1-9H3/t34-,35-,37+,38-,39-,41+,47-,48+,51-/m0/s1
• InChIKey: IHXYTYCIWPRWFK-OBFHULHUSA-N
• XLogP: 5.56
• TPSA: 177.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.18
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(3S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-3-fluoropyrrolidin-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate?

The IUPAC name of methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(3S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-3-fluoropyrrolidin-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate (CID 159231826) is methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(3S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-3-fluoropyrrolidin-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate.

What is the SMILES notation for methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(3S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-3-fluoropyrrolidin-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate?

The canonical SMILES for methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(3S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-3-fluoropyrrolidin-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate 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)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@]1(F)CCN(C(=O)CCCCCN2C(=O)C=CC2=O)C1)C(C)C.

What is the InChIKey of methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(3S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-3-fluoropyrrolidin-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate?

The InChIKey is IHXYTYCIWPRWFK-OBFHULHUSA-N. The full InChI is InChI=1S/C51H75FN4O11/c1-10-34(4)47(41(65-7)31-46(62)55-26-17-20-39(55)48(66-8)35(5)40(57)29-37(50(64)67-9)28-36-18-13-11-14-19-36)53(6)49(63)38(33(2)3)30-42(58)51(52)24-27-54(32-51)43(59)21-15-12-16-25-56-44(60)22-23-45(56)61/h11,13-14,18-19,22-23,33-35,37-39,41,47-48H,10,12,15-17,20-21,24-32H2,1-9H3/t34-,35-,37+,38-,39-,41+,47-,48+,51-/m0/s1.

What are the key properties of methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(3S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-3-fluoropyrrolidin-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate?

methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(3S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-3-fluoropyrrolidin-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate has a molecular weight of 939.18 g/mol, XLogP of 5.56, 27 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(3S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-3-fluoropyrrolidin-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate is sourced from PubChem (CID 159231826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).