(2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoate

C49H80N6O11 — CID 138691730

About (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoate (PubChem CID 138691730) has the molecular formula C49H80N6O11 and a molecular weight of 929.21 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoate
• PubChem CID: 138691730
• Molecular Formula: C49H80N6O11
• Molecular Weight: 929.21 g/mol
• Exact Mass: 928.59
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoate
• SMILES: CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCCCC(=O)ON1C(=O)CCC1=O)C(C)C
• InChI: InChI=1S/C49H80N6O11/c1-13-32(6)44(37(64-11)29-40(58)54-28-20-23-36(54)46(65-12)33(7)47(61)50-34(8)45(60)35-21-16-14-17-22-35)53(10)49(63)42(30(2)3)51-48(62)43(31(4)5)52(9)27-19-15-18-24-41(59)66-55-38(56)25-26-39(55)57/h14,16-17,21-22,30-34,36-37,42-46,60H,13,15,18-20,23-29H2,1-12H3,(H,50,61)(H,51,62)/t32?,33?,34?,36-,37?,42?,43?,44?,45?,46?/m0/s1
• InChIKey: JZSPRJVHBGNVTD-NRGYMISUSA-N
• XLogP: 4.41
• TPSA: 204.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.21
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoate (CID 138691730) is (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoate is CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCCCC(=O)ON1C(=O)CCC1=O)C(C)C.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoate?

The InChIKey is JZSPRJVHBGNVTD-NRGYMISUSA-N. The full InChI is InChI=1S/C49H80N6O11/c1-13-32(6)44(37(64-11)29-40(58)54-28-20-23-36(54)46(65-12)33(7)47(61)50-34(8)45(60)35-21-16-14-17-22-35)53(10)49(63)42(30(2)3)51-48(62)43(31(4)5)52(9)27-19-15-18-24-41(59)66-55-38(56)25-26-39(55)57/h14,16-17,21-22,30-34,36-37,42-46,60H,13,15,18-20,23-29H2,1-12H3,(H,50,61)(H,51,62)/t32?,33?,34?,36-,37?,42?,43?,44?,45?,46?/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoate has a molecular weight of 929.21 g/mol, XLogP of 4.41, 27 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoate is sourced from PubChem (CID 138691730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).