2-[18-[2-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-dibenzofuran-3-yl-2-oxoethyl]-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-dibenzofuran-3-yl-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]acetamide

C108H104N8O16 — CID 167210896

About 2-[18-[2-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-dibenzofuran-3-yl-2-oxoethyl]-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-dibenzofuran-3-yl-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]acetamide

2-[18-[2-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-dibenzofuran-3-yl-2-oxoethyl]-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-dibenzofuran-3-yl-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]acetamide (PubChem CID 167210896) has the molecular formula C108H104N8O16 and a molecular weight of 1770.06 g/mol. Its IUPAC name is 2-[18-[2-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-dibenzofuran-3-yl-2-oxoethyl]-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-dibenzofuran-3-yl-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[18-[2-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-dibenzofuran-3-yl-2-oxoethyl]-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-dibenzofuran-3-yl-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]acetamide
• PubChem CID: 167210896
• Molecular Formula: C108H104N8O16
• Molecular Weight: 1770.06 g/mol
• Exact Mass: 1768.76
• IUPAC Name: 2-[18-[2-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-dibenzofuran-3-yl-2-oxoethyl]-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-dibenzofuran-3-yl-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]acetamide
• 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(CCNCC2CO2)CCNCC2CO2)c2ccc4c(c2)oc2ccccc24)C7=O)C(=O)N(C(C(=O)N(CCNCC2CO2)CCNCC2CO2)c2ccc4c(c2)oc2ccccc24)C3=O)cc1
• InChI: InChI=1S/C108H104N8O16/c1-59(2)63-17-27-69(28-18-63)127-89-47-81-93-82(104(118)115(103(81)117)101(67-25-35-79-77-13-9-11-15-85(77)131-87(79)45-67)107(121)113(41-37-109-51-73-55-123-73)42-38-110-52-74-56-124-74)49-91(129-71-31-21-65(22-32-71)61(5)6)97-98-92(130-72-33-23-66(24-34-72)62(7)8)50-84-94-83(48-90(96(100(94)98)95(89)99(93)97)128-70-29-19-64(20-30-70)60(3)4)105(119)116(106(84)120)102(68-26-36-80-78-14-10-12-16-86(78)132-88(80)46-68)108(122)114(43-39-111-53-75-57-125-75)44-40-112-54-76-58-126-76/h9-36,45-50,59-62,73-76,101-102,109-112H,37-44,51-58H2,1-8H3
• InChIKey: WABRCQOBYPMDFH-UHFFFAOYSA-N
• XLogP: 19.48
• TPSA: 276.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1770.06
LogP ≤ 5	19.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[18-[2-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-dibenzofuran-3-yl-2-oxoethyl]-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-dibenzofuran-3-yl-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]acetamide?

The IUPAC name of 2-[18-[2-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-dibenzofuran-3-yl-2-oxoethyl]-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-dibenzofuran-3-yl-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]acetamide (CID 167210896) is 2-[18-[2-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-dibenzofuran-3-yl-2-oxoethyl]-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-dibenzofuran-3-yl-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]acetamide.

What is the SMILES notation for 2-[18-[2-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-dibenzofuran-3-yl-2-oxoethyl]-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-dibenzofuran-3-yl-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]acetamide?

The canonical SMILES for 2-[18-[2-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-dibenzofuran-3-yl-2-oxoethyl]-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-dibenzofuran-3-yl-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]acetamide 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(CCNCC2CO2)CCNCC2CO2)c2ccc4c(c2)oc2ccccc24)C7=O)C(=O)N(C(C(=O)N(CCNCC2CO2)CCNCC2CO2)c2ccc4c(c2)oc2ccccc24)C3=O)cc1.

What is the InChIKey of 2-[18-[2-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-dibenzofuran-3-yl-2-oxoethyl]-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-dibenzofuran-3-yl-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]acetamide?

The InChIKey is WABRCQOBYPMDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H104N8O16/c1-59(2)63-17-27-69(28-18-63)127-89-47-81-93-82(104(118)115(103(81)117)101(67-25-35-79-77-13-9-11-15-85(77)131-87(79)45-67)107(121)113(41-37-109-51-73-55-123-73)42-38-110-52-74-56-124-74)49-91(129-71-31-21-65(22-32-71)61(5)6)97-98-92(130-72-33-23-66(24-34-72)62(7)8)50-84-94-83(48-90(96(100(94)98)95(89)99(93)97)128-70-29-19-64(20-30-70)60(3)4)105(119)116(106(84)120)102(68-26-36-80-78-14-10-12-16-86(78)132-88(80)46-68)108(122)114(43-39-111-53-75-57-125-75)44-40-112-54-76-58-126-76/h9-36,45-50,59-62,73-76,101-102,109-112H,37-44,51-58H2,1-8H3.

What are the key properties of 2-[18-[2-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-dibenzofuran-3-yl-2-oxoethyl]-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-dibenzofuran-3-yl-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]acetamide?

2-[18-[2-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-dibenzofuran-3-yl-2-oxoethyl]-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-dibenzofuran-3-yl-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]acetamide has a molecular weight of 1770.06 g/mol, XLogP of 19.48, 38 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[18-[2-[bis[2-(oxiran-2-ylmethylamino)ethyl]amino]-1-dibenzofuran-3-yl-2-oxoethyl]-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-dibenzofuran-3-yl-N,N-bis[2-(oxiran-2-ylmethylamino)ethyl]acetamide is sourced from PubChem (CID 167210896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).