(2S)-2-[[[4-[6-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]piperazin-1-yl]-(dimethylamino)methylidene]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C56H90N8O10S — CID 157353234

About (2S)-2-[[[4-[6-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]piperazin-1-yl]-(dimethylamino)methylidene]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[[[4-[6-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]piperazin-1-yl]-(dimethylamino)methylidene]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 157353234) has the molecular formula C56H90N8O10S and a molecular weight of 1067.45 g/mol. Its IUPAC name is (2S)-2-[[[4-[6-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]piperazin-1-yl]-(dimethylamino)methylidene]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[[4-[6-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]piperazin-1-yl]-(dimethylamino)methylidene]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 157353234
• Molecular Formula: C56H90N8O10S
• Molecular Weight: 1067.45 g/mol
• Exact Mass: 1066.65
• IUPAC Name: (2S)-2-[[[4-[6-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]piperazin-1-yl]-(dimethylamino)methylidene]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• 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(C)=O)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)N1CCN(C(=O)CCCCCN2C(=O)CC(SCCNC(C)=O)C2=O)CC1)C(C)C
• InChI: InChI=1S/C56H90N8O10S/c1-13-38(4)52(46(73-11)35-49(69)63-27-20-23-44(63)53(74-12)39(5)45(67)34-43(40(6)65)33-42-21-16-14-17-22-42)60(10)55(72)51(37(2)3)58-56(59(8)9)62-30-28-61(29-31-62)48(68)24-18-15-19-26-64-50(70)36-47(54(64)71)75-32-25-57-41(7)66/h14,16-17,21-22,37-39,43-44,46-47,51-53H,13,15,18-20,23-36H2,1-12H3,(H,57,66)/b58-56+/t38-,39-,43+,44-,46+,47?,51-,52-,53+/m0/s1
• InChIKey: CQFLYKOTHUPOOE-FJVIIGONSA-N
• XLogP: 4.96
• TPSA: 198.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.45
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[4-[6-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]piperazin-1-yl]-(dimethylamino)methylidene]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[[[4-[6-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]piperazin-1-yl]-(dimethylamino)methylidene]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 157353234) is (2S)-2-[[[4-[6-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]piperazin-1-yl]-(dimethylamino)methylidene]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[[[4-[6-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]piperazin-1-yl]-(dimethylamino)methylidene]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[[[4-[6-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]piperazin-1-yl]-(dimethylamino)methylidene]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide 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(C)=O)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)N1CCN(C(=O)CCCCCN2C(=O)CC(SCCNC(C)=O)C2=O)CC1)C(C)C.

What is the InChIKey of (2S)-2-[[[4-[6-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]piperazin-1-yl]-(dimethylamino)methylidene]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is CQFLYKOTHUPOOE-FJVIIGONSA-N. The full InChI is InChI=1S/C56H90N8O10S/c1-13-38(4)52(46(73-11)35-49(69)63-27-20-23-44(63)53(74-12)39(5)45(67)34-43(40(6)65)33-42-21-16-14-17-22-42)60(10)55(72)51(37(2)3)58-56(59(8)9)62-30-28-61(29-31-62)48(68)24-18-15-19-26-64-50(70)36-47(54(64)71)75-32-25-57-41(7)66/h14,16-17,21-22,37-39,43-44,46-47,51-53H,13,15,18-20,23-36H2,1-12H3,(H,57,66)/b58-56+/t38-,39-,43+,44-,46+,47?,51-,52-,53+/m0/s1.

What are the key properties of (2S)-2-[[[4-[6-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]piperazin-1-yl]-(dimethylamino)methylidene]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

(2S)-2-[[[4-[6-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]piperazin-1-yl]-(dimethylamino)methylidene]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 1067.45 g/mol, XLogP of 4.96, 29 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[4-[6-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]piperazin-1-yl]-(dimethylamino)methylidene]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 157353234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).