[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;[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-3-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

C102H132N20O24S4 — CID 161206001

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;[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-3-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;[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-3-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 161206001) has the molecular formula C102H132N20O24S4 and a molecular weight of 2150.56 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;[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-3-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;[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-3-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: 161206001
• Molecular Formula: C102H132N20O24S4
• Molecular Weight: 2150.56 g/mol
• Exact Mass: 2148.86
• 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;[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-3-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.CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(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)cn1
• InChI: InChI=1S/2C51H66N10O12S2/c1-51(59-60-51)35-13-11-34(12-14-35)46(64)55-38(30-44(63)73-37-17-18-42(54-31-37)61(2)21-24-72-36-15-9-33(10-16-36)29-41-48(66)58-50(68)75-41)47(65)53-20-6-23-70-26-28-71-27-25-69-22-5-19-52-43(62)8-4-3-7-40-45-39(32-74-40)56-49(67)57-45;1-51(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/h9-18,31,38-41,45H,3-8,19-30,32H2,1-2H3,(H,52,62)(H,53,65)(H,55,64)(H2,56,57,67)(H,58,66,68);9-17,20,30,38-41,45H,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)/t2*38-,39+,40+,41?,45+/m11/s1
• InChIKey: UVPHMQUCVTYDSL-ITEMEMMMSA-N
• XLogP: 8.02
• TPSA: 557.34 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 66
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2150.56
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

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;[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-3-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;[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-3-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 161206001) 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;[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-3-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;[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-3-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;[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-3-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.CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(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)cn1.

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;[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-3-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 UVPHMQUCVTYDSL-ITEMEMMMSA-N. The full InChI is InChI=1S/2C51H66N10O12S2/c1-51(59-60-51)35-13-11-34(12-14-35)46(64)55-38(30-44(63)73-37-17-18-42(54-31-37)61(2)21-24-72-36-15-9-33(10-16-36)29-41-48(66)58-50(68)75-41)47(65)53-20-6-23-70-26-28-71-27-25-69-22-5-19-52-43(62)8-4-3-7-40-45-39(32-74-40)56-49(67)57-45;1-51(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/h9-18,31,38-41,45H,3-8,19-30,32H2,1-2H3,(H,52,62)(H,53,65)(H,55,64)(H2,56,57,67)(H,58,66,68);9-17,20,30,38-41,45H,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)/t2*38-,39+,40+,41?,45+/m11/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;[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-3-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;[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-3-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 2150.56 g/mol, XLogP of 8.02, 66 rotatable bonds, 12 hydrogen bond donors, and 36 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;[6-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-3-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 161206001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).