2-[2-[[2-[18-[1-[2-[2-(2-chloroprop-2-enoyloxy)ethoxy]ethyl-(2-cyclohexylethyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]-(2-cyclohexylethyl)amino]ethoxy]ethyl 2-chloroprop-2-enoate

C128H154Cl2N4O16 — CID 166049713

About 2-[2-[[2-[18-[1-[2-[2-(2-chloroprop-2-enoyloxy)ethoxy]ethyl-(2-cyclohexylethyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]-(2-cyclohexylethyl)amino]ethoxy]ethyl 2-chloroprop-2-enoate

2-[2-[[2-[18-[1-[2-[2-(2-chloroprop-2-enoyloxy)ethoxy]ethyl-(2-cyclohexylethyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]-(2-cyclohexylethyl)amino]ethoxy]ethyl 2-chloroprop-2-enoate (PubChem CID 166049713) has the molecular formula C128H154Cl2N4O16 and a molecular weight of 2075.56 g/mol. Its IUPAC name is 2-[2-[[2-[18-[1-[2-[2-(2-chloroprop-2-enoyloxy)ethoxy]ethyl-(2-cyclohexylethyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]-(2-cyclohexylethyl)amino]ethoxy]ethyl 2-chloroprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[[2-[18-[1-[2-[2-(2-chloroprop-2-enoyloxy)ethoxy]ethyl-(2-cyclohexylethyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]-(2-cyclohexylethyl)amino]ethoxy]ethyl 2-chloroprop-2-enoate
• PubChem CID: 166049713
• Molecular Formula: C128H154Cl2N4O16
• Molecular Weight: 2075.56 g/mol
• Exact Mass: 2073.07
• IUPAC Name: 2-[2-[[2-[18-[1-[2-[2-(2-chloroprop-2-enoyloxy)ethoxy]ethyl-(2-cyclohexylethyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]-(2-cyclohexylethyl)amino]ethoxy]ethyl 2-chloroprop-2-enoate
• SMILES: C=C(Cl)C(=O)OCCOCCN(CCC1CCCCC1)C(=O)C(Cc1ccccc1)N1C(=O)c2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)CC(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1ccccc1)C(=O)N(CCOCCOC(=O)C(=C)Cl)CCC1CCCCC1)C5=O
• InChI: InChI=1S/C128H154Cl2N4O16/c1-81(129)119(141)145-69-67-143-65-63-131(61-59-83-35-27-23-28-36-83)117(139)99(71-85-39-31-25-32-40-85)133-113(135)95-73-101(147-91-51-43-87(44-52-91)125(15,16)77-121(3,4)5)107-109-103(149-93-55-47-89(48-56-93)127(19,20)79-123(9,10)11)75-97-106-98(116(138)134(115(97)137)100(72-86-41-33-26-34-42-86)118(140)132(62-60-84-37-29-24-30-38-84)64-66-144-68-70-146-120(142)82(2)130)76-104(150-94-57-49-90(50-58-94)128(21,22)80-124(12,13)14)110(112(106)109)108-102(74-96(114(133)136)105(95)111(107)108)148-92-53-45-88(46-54-92)126(17,18)78-122(6,7)8/h25-26,31-34,39-58,73-76,83-84,99-100H,1-2,23-24,27-30,35-38,59-72,77-80H2,3-22H3
• InChIKey: WDYMMONFOMPOSO-UHFFFAOYSA-N
• XLogP: 30.40
• TPSA: 223.36 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 44
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2075.56
LogP ≤ 5	30.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[18-[1-[2-[2-(2-chloroprop-2-enoyloxy)ethoxy]ethyl-(2-cyclohexylethyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]-(2-cyclohexylethyl)amino]ethoxy]ethyl 2-chloroprop-2-enoate?

The IUPAC name of 2-[2-[[2-[18-[1-[2-[2-(2-chloroprop-2-enoyloxy)ethoxy]ethyl-(2-cyclohexylethyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]-(2-cyclohexylethyl)amino]ethoxy]ethyl 2-chloroprop-2-enoate (CID 166049713) is 2-[2-[[2-[18-[1-[2-[2-(2-chloroprop-2-enoyloxy)ethoxy]ethyl-(2-cyclohexylethyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]-(2-cyclohexylethyl)amino]ethoxy]ethyl 2-chloroprop-2-enoate.

What is the SMILES notation for 2-[2-[[2-[18-[1-[2-[2-(2-chloroprop-2-enoyloxy)ethoxy]ethyl-(2-cyclohexylethyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]-(2-cyclohexylethyl)amino]ethoxy]ethyl 2-chloroprop-2-enoate?

The canonical SMILES for 2-[2-[[2-[18-[1-[2-[2-(2-chloroprop-2-enoyloxy)ethoxy]ethyl-(2-cyclohexylethyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]-(2-cyclohexylethyl)amino]ethoxy]ethyl 2-chloroprop-2-enoate is C=C(Cl)C(=O)OCCOCCN(CCC1CCCCC1)C(=O)C(Cc1ccccc1)N1C(=O)c2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)CC(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1ccccc1)C(=O)N(CCOCCOC(=O)C(=C)Cl)CCC1CCCCC1)C5=O.

What is the InChIKey of 2-[2-[[2-[18-[1-[2-[2-(2-chloroprop-2-enoyloxy)ethoxy]ethyl-(2-cyclohexylethyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]-(2-cyclohexylethyl)amino]ethoxy]ethyl 2-chloroprop-2-enoate?

The InChIKey is WDYMMONFOMPOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H154Cl2N4O16/c1-81(129)119(141)145-69-67-143-65-63-131(61-59-83-35-27-23-28-36-83)117(139)99(71-85-39-31-25-32-40-85)133-113(135)95-73-101(147-91-51-43-87(44-52-91)125(15,16)77-121(3,4)5)107-109-103(149-93-55-47-89(48-56-93)127(19,20)79-123(9,10)11)75-97-106-98(116(138)134(115(97)137)100(72-86-41-33-26-34-42-86)118(140)132(62-60-84-37-29-24-30-38-84)64-66-144-68-70-146-120(142)82(2)130)76-104(150-94-57-49-90(50-58-94)128(21,22)80-124(12,13)14)110(112(106)109)108-102(74-96(114(133)136)105(95)111(107)108)148-92-53-45-88(46-54-92)126(17,18)78-122(6,7)8/h25-26,31-34,39-58,73-76,83-84,99-100H,1-2,23-24,27-30,35-38,59-72,77-80H2,3-22H3.

What are the key properties of 2-[2-[[2-[18-[1-[2-[2-(2-chloroprop-2-enoyloxy)ethoxy]ethyl-(2-cyclohexylethyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]-(2-cyclohexylethyl)amino]ethoxy]ethyl 2-chloroprop-2-enoate?

2-[2-[[2-[18-[1-[2-[2-(2-chloroprop-2-enoyloxy)ethoxy]ethyl-(2-cyclohexylethyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]-(2-cyclohexylethyl)amino]ethoxy]ethyl 2-chloroprop-2-enoate has a molecular weight of 2075.56 g/mol, XLogP of 30.40, 44 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[18-[1-[2-[2-(2-chloroprop-2-enoyloxy)ethoxy]ethyl-(2-cyclohexylethyl)amino]-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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]-3-phenylpropanoyl]-(2-cyclohexylethyl)amino]ethoxy]ethyl 2-chloroprop-2-enoate is sourced from PubChem (CID 166049713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).