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

C53H84N4O11S — CID 157492942

About (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-[3-(methylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]-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)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-[3-(methylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid (PubChem CID 157492942) has the molecular formula C53H84N4O11S and a molecular weight of 985.34 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,5S)-6-methyl-5-[methyl-[6-[3-(methylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]-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)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-[3-(methylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
• PubChem CID: 157492942
• Molecular Formula: C53H84N4O11S
• Molecular Weight: 985.34 g/mol
• Exact Mass: 984.59
• IUPAC Name: (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-[3-(methylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]-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)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](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(CSC)C1=O)C(C)C
• InChI: InChI=1S/C53H84N4O11S/c1-13-35(6)49(44(67-10)31-47(62)56-26-20-23-41(56)50(68-11)36(7)42(58)28-38(53(65)66)27-37-21-16-14-17-22-37)55(9)52(64)40(33(2)3)30-43(59)48(34(4)5)54(8)45(60)24-18-15-19-25-57-46(61)29-39(32-69-12)51(57)63/h14,16-17,21-22,33-36,38-41,44,48-50H,13,15,18-20,23-32H2,1-12H3,(H,65,66)/t35-,36-,38+,39?,40-,41-,44+,48-,49-,50+/m0/s1
• InChIKey: ZTYKRQXLEJUZEH-KTRVZJIJSA-N
• XLogP: 6.82
• TPSA: 188.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.34
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
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 (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-[3-(methylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]-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)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-[3-(methylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid (CID 157492942) is (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-[3-(methylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]-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)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-[3-(methylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]-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)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-[3-(methylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]-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)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](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(CSC)C1=O)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,5S)-6-methyl-5-[methyl-[6-[3-(methylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?

The InChIKey is ZTYKRQXLEJUZEH-KTRVZJIJSA-N. The full InChI is InChI=1S/C53H84N4O11S/c1-13-35(6)49(44(67-10)31-47(62)56-26-20-23-41(56)50(68-11)36(7)42(58)28-38(53(65)66)27-37-21-16-14-17-22-37)55(9)52(64)40(33(2)3)30-43(59)48(34(4)5)54(8)45(60)24-18-15-19-25-57-46(61)29-39(32-69-12)51(57)63/h14,16-17,21-22,33-36,38-41,44,48-50H,13,15,18-20,23-32H2,1-12H3,(H,65,66)/t35-,36-,38+,39?,40-,41-,44+,48-,49-,50+/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,5S)-6-methyl-5-[methyl-[6-[3-(methylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]-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)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-[3-(methylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid has a molecular weight of 985.34 g/mol, XLogP of 6.82, 31 rotatable bonds, 1 hydrogen bond donors, and 11 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,5S)-6-methyl-5-[methyl-[6-[3-(methylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 157492942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).