4-(2-methylprop-2-enoyloxy)butyl 4-methyl-2-[18-[4-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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]pentanoate — IUPAC name, SMILES, InChIKey & properties

Name: 4-(2-methylprop-2-enoyloxy)butyl 4-methyl-2-[18-[4-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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]pentanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-(2-methylprop-2-enoyloxy)butyl 4-methyl-2-[18-[4-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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]pentanoate

4-(2-methylprop-2-enoyloxy)butyl 4-methyl-2-[18-[4-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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]pentanoate (PubChem CID 166049848) has the molecular formula C80H78N2O16 and a molecular weight of 1323.50 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)butyl 4-methyl-2-[18-[4-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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]pentanoate.

Molecular Properties

Compound Name	4-(2-methylprop-2-enoyloxy)butyl 4-methyl-2-[18-[4-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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]pentanoate
PubChem CID	166049848
Molecular Formula	C80H78N2O16
Molecular Weight	1323.50 g/mol
Exact Mass	1322.54
IUPAC Name	4-(2-methylprop-2-enoyloxy)butyl 4-methyl-2-[18-[4-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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]pentanoate
SMILES	C=C(C)C(=O)OCCCCOC(=O)C(CC(C)C)N1C(=O)c2cc(Oc3ccc(C)cc3)c3c4c(Oc5ccc(C)cc5)cc5c6c(cc(Oc7ccc(C)cc7)c(c7c(Oc8ccc(C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(C)C)C(=O)OCCCCOC(=O)C(=C)C)C5=O
InChI	InChI=1S/C80H78N2O16/c1-43(2)37-59(79(89)93-35-15-13-33-91-77(87)45(5)6)81-73(83)55-39-61(95-51-25-17-47(9)18-26-51)67-69-63(97-53-29-21-49(11)22-30-53)41-57-66-58(76(86)82(75(57)85)60(38-44(3)4)80(90)94-36-16-14-34-92-78(88)46(7)8)42-64(98-54-31-23-50(12)24-32-54)70(72(66)69)68-62(96-52-27-19-48(10)20-28-52)40-56(74(81)84)65(55)71(67)68/h17-32,39-44,59-60H,5,7,13-16,33-38H2,1-4,6,8-12H3
InChIKey	ILJBMXPIWPMIAK-UHFFFAOYSA-N
XLogP	17.05
TPSA	216.88 Å²
H-Bond Donors
H-Bond Acceptors	16
Rotatable Bonds	28
Heavy Atoms	98
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1323.50
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-(2-methylprop-2-enoyloxy)butyl 4-methyl-2-[18-[4-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl 4-methyl-2-[18-[4-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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]pentanoate?

The IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl 4-methyl-2-[18-[4-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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]pentanoate (CID 166049848) is 4-(2-methylprop-2-enoyloxy)butyl 4-methyl-2-[18-[4-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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]pentanoate.

What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)butyl 4-methyl-2-[18-[4-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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]pentanoate?

The canonical SMILES for 4-(2-methylprop-2-enoyloxy)butyl 4-methyl-2-[18-[4-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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]pentanoate is C=C(C)C(=O)OCCCCOC(=O)C(CC(C)C)N1C(=O)c2cc(Oc3ccc(C)cc3)c3c4c(Oc5ccc(C)cc5)cc5c6c(cc(Oc7ccc(C)cc7)c(c7c(Oc8ccc(C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(C)C)C(=O)OCCCCOC(=O)C(=C)C)C5=O.

What is the InChIKey of 4-(2-methylprop-2-enoyloxy)butyl 4-methyl-2-[18-[4-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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]pentanoate?

The InChIKey is ILJBMXPIWPMIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H78N2O16/c1-43(2)37-59(79(89)93-35-15-13-33-91-77(87)45(5)6)81-73(83)55-39-61(95-51-25-17-47(9)18-26-51)67-69-63(97-53-29-21-49(11)22-30-53)41-57-66-58(76(86)82(75(57)85)60(38-44(3)4)80(90)94-36-16-14-34-92-78(88)46(7)8)42-64(98-54-31-23-50(12)24-32-54)70(72(66)69)68-62(96-52-27-19-48(10)20-28-52)40-56(74(81)84)65(55)71(67)68/h17-32,39-44,59-60H,5,7,13-16,33-38H2,1-4,6,8-12H3.

What are the key properties of 4-(2-methylprop-2-enoyloxy)butyl 4-methyl-2-[18-[4-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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]pentanoate?

Where does this data come from?

All data for 4-(2-methylprop-2-enoyloxy)butyl 4-methyl-2-[18-[4-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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]pentanoate is sourced from PubChem (CID 166049848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).