[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-4-pyridinyl] (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-3-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]-4-oxobutanoate

C51H66N10O12S2 — CID 58609502

About [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-4-pyridinyl] (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-3-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]-4-oxobutanoate

[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-4-pyridinyl] (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-3-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]-4-oxobutanoate (PubChem CID 58609502) has the molecular formula C51H66N10O12S2 and a molecular weight of 1075.28 g/mol. Its IUPAC name is [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-4-pyridinyl] (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-3-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-4-pyridinyl] (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-3-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]-4-oxobutanoate
• PubChem CID: 58609502
• Molecular Formula: C51H66N10O12S2
• Molecular Weight: 1075.28 g/mol
• Exact Mass: 1074.43
• IUPAC Name: [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-4-pyridinyl] (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-3-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]-4-oxobutanoate
• SMILES: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cc(OC(=O)C[C@@H](NC(=O)c2ccc(C3(C)N=N3)cc2)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)ccn1
• InChI: InChI=1S/C51H66N10O12S2/c1-51(59-60-51)35-13-11-34(12-14-35)46(64)55-38(31-44(63)73-37-17-20-52-42(30-37)61(2)21-24-72-36-15-9-33(10-16-36)29-41-48(66)58-50(68)75-41)47(65)54-19-6-23-70-26-28-71-27-25-69-22-5-18-53-43(62)8-4-3-7-40-45-39(32-74-40)56-49(67)57-45/h9-17,20,30,38-41,45H,3-8,18-19,21-29,31-32H2,1-2H3,(H,53,62)(H,54,65)(H,55,64)(H2,56,57,67)(H,58,66,68)/t38-,39+,40+,41?,45+/m1/s1
• InChIKey: KBSCQMRPCWOYNT-OTKCGXQOSA-N
• XLogP: 4.01
• TPSA: 278.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.28
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-4-pyridinyl] (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-3-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]-4-oxobutanoate?

The IUPAC name of [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-4-pyridinyl] (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-3-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]-4-oxobutanoate (CID 58609502) is [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-4-pyridinyl] (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-3-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]-4-oxobutanoate.

What is the SMILES notation for [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-4-pyridinyl] (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-3-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]-4-oxobutanoate?

The canonical SMILES for [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-4-pyridinyl] (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-3-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]-4-oxobutanoate is CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cc(OC(=O)C[C@@H](NC(=O)c2ccc(C3(C)N=N3)cc2)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)ccn1.

What is the InChIKey of [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-4-pyridinyl] (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-3-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]-4-oxobutanoate?

The InChIKey is KBSCQMRPCWOYNT-OTKCGXQOSA-N. The full InChI is InChI=1S/C51H66N10O12S2/c1-51(59-60-51)35-13-11-34(12-14-35)46(64)55-38(31-44(63)73-37-17-20-52-42(30-37)61(2)21-24-72-36-15-9-33(10-16-36)29-41-48(66)58-50(68)75-41)47(65)54-19-6-23-70-26-28-71-27-25-69-22-5-18-53-43(62)8-4-3-7-40-45-39(32-74-40)56-49(67)57-45/h9-17,20,30,38-41,45H,3-8,18-19,21-29,31-32H2,1-2H3,(H,53,62)(H,54,65)(H,55,64)(H2,56,57,67)(H,58,66,68)/t38-,39+,40+,41?,45+/m1/s1.

What are the key properties of [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-4-pyridinyl] (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-3-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]-4-oxobutanoate?

[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-4-pyridinyl] (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-3-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]-4-oxobutanoate has a molecular weight of 1075.28 g/mol, XLogP of 4.01, 33 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-4-pyridinyl] (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-3-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 58609502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).