oxiran-2-ylmethyl 5-[[2-[18-[2-[bis[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetyl]-[5-(oxiran-2-ylmethoxycarbonyl)-1,2-dihydropyridin-3-yl]amino]pyridine-3-carboxylate

C108H90N8O22S2 — CID 167210813

About oxiran-2-ylmethyl 5-[[2-[18-[2-[bis[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetyl]-[5-(oxiran-2-ylmethoxycarbonyl)-1,2-dihydropyridin-3-yl]amino]pyridine-3-carboxylate

oxiran-2-ylmethyl 5-[[2-[18-[2-[bis[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetyl]-[5-(oxiran-2-ylmethoxycarbonyl)-1,2-dihydropyridin-3-yl]amino]pyridine-3-carboxylate (PubChem CID 167210813) has the molecular formula C108H90N8O22S2 and a molecular weight of 1916.08 g/mol. Its IUPAC name is oxiran-2-ylmethyl 5-[[2-[18-[2-[bis[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetyl]-[5-(oxiran-2-ylmethoxycarbonyl)-1,2-dihydropyridin-3-yl]amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: oxiran-2-ylmethyl 5-[[2-[18-[2-[bis[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetyl]-[5-(oxiran-2-ylmethoxycarbonyl)-1,2-dihydropyridin-3-yl]amino]pyridine-3-carboxylate
• PubChem CID: 167210813
• Molecular Formula: C108H90N8O22S2
• Molecular Weight: 1916.08 g/mol
• Exact Mass: 1914.56
• IUPAC Name: oxiran-2-ylmethyl 5-[[2-[18-[2-[bis[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetyl]-[5-(oxiran-2-ylmethoxycarbonyl)-1,2-dihydropyridin-3-yl]amino]pyridine-3-carboxylate
• SMILES: CC(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)C)cc5)c5c6c(Oc7ccc(C(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)C)cc9)c(c2c45)c86)C(=O)N(C(C(=O)N(c2cncc(C(=O)OCC4CO4)c2)c2cncc(C(=O)OCC4CO4)c2)c2cccs2)C7=O)C(=O)N(C(C(=O)N(C2=CC(C(=O)OCC4CO4)=CNC2)c2cncc(C(=O)OCC4CO4)c2)c2cccs2)C3=O)cc1
• InChI: InChI=1S/C108H90N8O22S2/c1-55(2)59-13-21-71(22-14-59)135-83-35-79-89-80(100(118)115(99(79)117)97(87-11-9-29-139-87)103(121)113(67-31-63(39-109-43-67)105(123)131-51-75-47-127-75)68-32-64(40-110-44-68)106(124)132-52-76-48-128-76)37-85(137-73-25-17-61(18-26-73)57(5)6)93-94-86(138-74-27-19-62(20-28-74)58(7)8)38-82-90-81(36-84(92(96(90)94)91(83)95(89)93)136-72-23-15-60(16-24-72)56(3)4)101(119)116(102(82)120)98(88-12-10-30-140-88)104(122)114(69-33-65(41-111-45-69)107(125)133-53-77-49-129-77)70-34-66(42-112-46-70)108(126)134-54-78-50-130-78/h9-45,55-58,75-78,97-98,112H,46-54H2,1-8H3
• InChIKey: GSWQRHFXOWQWKC-UHFFFAOYSA-N
• XLogP: 19.76
• TPSA: 358.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1916.08
LogP ≤ 5	19.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 5-[[2-[18-[2-[bis[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetyl]-[5-(oxiran-2-ylmethoxycarbonyl)-1,2-dihydropyridin-3-yl]amino]pyridine-3-carboxylate?

The IUPAC name of oxiran-2-ylmethyl 5-[[2-[18-[2-[bis[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetyl]-[5-(oxiran-2-ylmethoxycarbonyl)-1,2-dihydropyridin-3-yl]amino]pyridine-3-carboxylate (CID 167210813) is oxiran-2-ylmethyl 5-[[2-[18-[2-[bis[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetyl]-[5-(oxiran-2-ylmethoxycarbonyl)-1,2-dihydropyridin-3-yl]amino]pyridine-3-carboxylate.

What is the SMILES notation for oxiran-2-ylmethyl 5-[[2-[18-[2-[bis[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetyl]-[5-(oxiran-2-ylmethoxycarbonyl)-1,2-dihydropyridin-3-yl]amino]pyridine-3-carboxylate?

The canonical SMILES for oxiran-2-ylmethyl 5-[[2-[18-[2-[bis[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetyl]-[5-(oxiran-2-ylmethoxycarbonyl)-1,2-dihydropyridin-3-yl]amino]pyridine-3-carboxylate is CC(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)C)cc5)c5c6c(Oc7ccc(C(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)C)cc9)c(c2c45)c86)C(=O)N(C(C(=O)N(c2cncc(C(=O)OCC4CO4)c2)c2cncc(C(=O)OCC4CO4)c2)c2cccs2)C7=O)C(=O)N(C(C(=O)N(C2=CC(C(=O)OCC4CO4)=CNC2)c2cncc(C(=O)OCC4CO4)c2)c2cccs2)C3=O)cc1.

What is the InChIKey of oxiran-2-ylmethyl 5-[[2-[18-[2-[bis[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetyl]-[5-(oxiran-2-ylmethoxycarbonyl)-1,2-dihydropyridin-3-yl]amino]pyridine-3-carboxylate?

The InChIKey is GSWQRHFXOWQWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H90N8O22S2/c1-55(2)59-13-21-71(22-14-59)135-83-35-79-89-80(100(118)115(99(79)117)97(87-11-9-29-139-87)103(121)113(67-31-63(39-109-43-67)105(123)131-51-75-47-127-75)68-32-64(40-110-44-68)106(124)132-52-76-48-128-76)37-85(137-73-25-17-61(18-26-73)57(5)6)93-94-86(138-74-27-19-62(20-28-74)58(7)8)38-82-90-81(36-84(92(96(90)94)91(83)95(89)93)136-72-23-15-60(16-24-72)56(3)4)101(119)116(102(82)120)98(88-12-10-30-140-88)104(122)114(69-33-65(41-111-45-69)107(125)133-53-77-49-129-77)70-34-66(42-112-46-70)108(126)134-54-78-50-130-78/h9-45,55-58,75-78,97-98,112H,46-54H2,1-8H3.

What are the key properties of oxiran-2-ylmethyl 5-[[2-[18-[2-[bis[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetyl]-[5-(oxiran-2-ylmethoxycarbonyl)-1,2-dihydropyridin-3-yl]amino]pyridine-3-carboxylate?

oxiran-2-ylmethyl 5-[[2-[18-[2-[bis[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetyl]-[5-(oxiran-2-ylmethoxycarbonyl)-1,2-dihydropyridin-3-yl]amino]pyridine-3-carboxylate has a molecular weight of 1916.08 g/mol, XLogP of 19.76, 34 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for oxiran-2-ylmethyl 5-[[2-[18-[2-[bis[5-(oxiran-2-ylmethoxycarbonyl)-3-pyridinyl]amino]-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetyl]-[5-(oxiran-2-ylmethoxycarbonyl)-1,2-dihydropyridin-3-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 167210813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).