(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S,4R)-4-methoxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid

C42H69N3O9 — CID 161018265

About (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S,4R)-4-methoxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid

(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S,4R)-4-methoxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid (PubChem CID 161018265) has the molecular formula C42H69N3O9 and a molecular weight of 760.03 g/mol. Its IUPAC name is (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S,4R)-4-methoxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S,4R)-4-methoxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
• PubChem CID: 161018265
• Molecular Formula: C42H69N3O9
• Molecular Weight: 760.03 g/mol
• Exact Mass: 759.50
• IUPAC Name: (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S,4R)-4-methoxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@H](OC)C[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](NC)C(C)C)C(C)C
• InChI: InChI=1S/C42H69N3O9/c1-13-27(6)39(44(9)41(49)32(25(2)3)22-35(47)38(43-8)26(4)5)36(53-11)23-37(48)45-24-31(52-10)21-33(45)40(54-12)28(7)34(46)20-30(42(50)51)19-29-17-15-14-16-18-29/h14-18,25-28,30-33,36,38-40,43H,13,19-24H2,1-12H3,(H,50,51)/t27-,28-,30+,31+,32-,33-,36+,38-,39-,40+/m0/s1
• InChIKey: DLYVQIPRCJRSFR-BCXVETNSSA-N
• XLogP: 4.91
• TPSA: 151.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.03
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S,4R)-4-methoxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?

The IUPAC name of (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S,4R)-4-methoxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid (CID 161018265) is (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S,4R)-4-methoxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]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,4R)-4-methoxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?

The canonical SMILES for (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S,4R)-4-methoxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@H](OC)C[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](NC)C(C)C)C(C)C.

What is the InChIKey of (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S,4R)-4-methoxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?

The InChIKey is DLYVQIPRCJRSFR-BCXVETNSSA-N. The full InChI is InChI=1S/C42H69N3O9/c1-13-27(6)39(44(9)41(49)32(25(2)3)22-35(47)38(43-8)26(4)5)36(53-11)23-37(48)45-24-31(52-10)21-33(45)40(54-12)28(7)34(46)20-30(42(50)51)19-29-17-15-14-16-18-29/h14-18,25-28,30-33,36,38-40,43H,13,19-24H2,1-12H3,(H,50,51)/t27-,28-,30+,31+,32-,33-,36+,38-,39-,40+/m0/s1.

What are the key properties of (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S,4R)-4-methoxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?

(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S,4R)-4-methoxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid has a molecular weight of 760.03 g/mol, XLogP of 4.91, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S,4R)-4-methoxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 161018265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).