2-[18-[2-[bis[2-(oxiran-2-ylmethoxy)ethyl]amino]-1-cyclopentyl-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-cyclopentyl-N,N-bis[2-(oxiran-2-ylmethoxy)ethyl]acetamide

C94H104N4O18 — CID 166049875

About 2-[18-[2-[bis[2-(oxiran-2-ylmethoxy)ethyl]amino]-1-cyclopentyl-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-cyclopentyl-N,N-bis[2-(oxiran-2-ylmethoxy)ethyl]acetamide

2-[18-[2-[bis[2-(oxiran-2-ylmethoxy)ethyl]amino]-1-cyclopentyl-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-cyclopentyl-N,N-bis[2-(oxiran-2-ylmethoxy)ethyl]acetamide (PubChem CID 166049875) has the molecular formula C94H104N4O18 and a molecular weight of 1577.88 g/mol. Its IUPAC name is 2-[18-[2-[bis[2-(oxiran-2-ylmethoxy)ethyl]amino]-1-cyclopentyl-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-cyclopentyl-N,N-bis[2-(oxiran-2-ylmethoxy)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[18-[2-[bis[2-(oxiran-2-ylmethoxy)ethyl]amino]-1-cyclopentyl-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-cyclopentyl-N,N-bis[2-(oxiran-2-ylmethoxy)ethyl]acetamide
• PubChem CID: 166049875
• Molecular Formula: C94H104N4O18
• Molecular Weight: 1577.88 g/mol
• Exact Mass: 1576.73
• IUPAC Name: 2-[18-[2-[bis[2-(oxiran-2-ylmethoxy)ethyl]amino]-1-cyclopentyl-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-cyclopentyl-N,N-bis[2-(oxiran-2-ylmethoxy)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(CCOCC2CO2)CCOCC2CO2)C2CCCC2)C7=O)C(=O)N(C(C(=O)N(CCOCC2CO2)CCOCC2CO2)C2CCCC2)C3=O)cc1
• InChI: InChI=1S/C94H104N4O18/c1-53(2)57-17-25-63(26-18-57)113-75-41-71-79-72(90(100)97(89(71)99)87(61-13-9-10-14-61)93(103)95(33-37-105-45-67-49-109-67)34-38-106-46-68-50-110-68)43-77(115-65-29-21-59(22-30-65)55(5)6)83-84-78(116-66-31-23-60(24-32-66)56(7)8)44-74-80-73(42-76(82(86(80)84)81(75)85(79)83)114-64-27-19-58(20-28-64)54(3)4)91(101)98(92(74)102)88(62-15-11-12-16-62)94(104)96(35-39-107-47-69-51-111-69)36-40-108-48-70-52-112-70/h17-32,41-44,53-56,61-62,67-70,87-88H,9-16,33-40,45-52H2,1-8H3
• InChIKey: BFWZLXMRSJCDAP-UHFFFAOYSA-N
• XLogP: 17.03
• TPSA: 239.34 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1577.88
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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-ylmethoxy)ethyl]amino]-1-cyclopentyl-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-cyclopentyl-N,N-bis[2-(oxiran-2-ylmethoxy)ethyl]acetamide?

The IUPAC name of 2-[18-[2-[bis[2-(oxiran-2-ylmethoxy)ethyl]amino]-1-cyclopentyl-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-cyclopentyl-N,N-bis[2-(oxiran-2-ylmethoxy)ethyl]acetamide (CID 166049875) is 2-[18-[2-[bis[2-(oxiran-2-ylmethoxy)ethyl]amino]-1-cyclopentyl-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-cyclopentyl-N,N-bis[2-(oxiran-2-ylmethoxy)ethyl]acetamide.

What is the SMILES notation for 2-[18-[2-[bis[2-(oxiran-2-ylmethoxy)ethyl]amino]-1-cyclopentyl-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-cyclopentyl-N,N-bis[2-(oxiran-2-ylmethoxy)ethyl]acetamide?

The canonical SMILES for 2-[18-[2-[bis[2-(oxiran-2-ylmethoxy)ethyl]amino]-1-cyclopentyl-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-cyclopentyl-N,N-bis[2-(oxiran-2-ylmethoxy)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(CCOCC2CO2)CCOCC2CO2)C2CCCC2)C7=O)C(=O)N(C(C(=O)N(CCOCC2CO2)CCOCC2CO2)C2CCCC2)C3=O)cc1.

What is the InChIKey of 2-[18-[2-[bis[2-(oxiran-2-ylmethoxy)ethyl]amino]-1-cyclopentyl-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-cyclopentyl-N,N-bis[2-(oxiran-2-ylmethoxy)ethyl]acetamide?

The InChIKey is BFWZLXMRSJCDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H104N4O18/c1-53(2)57-17-25-63(26-18-57)113-75-41-71-79-72(90(100)97(89(71)99)87(61-13-9-10-14-61)93(103)95(33-37-105-45-67-49-109-67)34-38-106-46-68-50-110-68)43-77(115-65-29-21-59(22-30-65)55(5)6)83-84-78(116-66-31-23-60(24-32-66)56(7)8)44-74-80-73(42-76(82(86(80)84)81(75)85(79)83)114-64-27-19-58(20-28-64)54(3)4)91(101)98(92(74)102)88(62-15-11-12-16-62)94(104)96(35-39-107-47-69-51-111-69)36-40-108-48-70-52-112-70/h17-32,41-44,53-56,61-62,67-70,87-88H,9-16,33-40,45-52H2,1-8H3.

What are the key properties of 2-[18-[2-[bis[2-(oxiran-2-ylmethoxy)ethyl]amino]-1-cyclopentyl-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-cyclopentyl-N,N-bis[2-(oxiran-2-ylmethoxy)ethyl]acetamide?

2-[18-[2-[bis[2-(oxiran-2-ylmethoxy)ethyl]amino]-1-cyclopentyl-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-cyclopentyl-N,N-bis[2-(oxiran-2-ylmethoxy)ethyl]acetamide has a molecular weight of 1577.88 g/mol, XLogP of 17.03, 38 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[18-[2-[bis[2-(oxiran-2-ylmethoxy)ethyl]amino]-1-cyclopentyl-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-cyclopentyl-N,N-bis[2-(oxiran-2-ylmethoxy)ethyl]acetamide is sourced from PubChem (CID 166049875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).