N-[2-[4-[[7,18-bis[2-(benzylamino)-2-oxoethyl]-14,22-bis[4-(5-methyl-4-oxohex-5-enyl)phenoxy]-26-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl]-2-methylprop-2-enamide

C92H82N6O14 — CID 167603939

About N-[2-[4-[[7,18-bis[2-(benzylamino)-2-oxoethyl]-14,22-bis[4-(5-methyl-4-oxohex-5-enyl)phenoxy]-26-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl]-2-methylprop-2-enamide

N-[2-[4-[[7,18-bis[2-(benzylamino)-2-oxoethyl]-14,22-bis[4-(5-methyl-4-oxohex-5-enyl)phenoxy]-26-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl]-2-methylprop-2-enamide (PubChem CID 167603939) has the molecular formula C92H82N6O14 and a molecular weight of 1495.70 g/mol. Its IUPAC name is N-[2-[4-[[7,18-bis[2-(benzylamino)-2-oxoethyl]-14,22-bis[4-(5-methyl-4-oxohex-5-enyl)phenoxy]-26-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-[[7,18-bis[2-(benzylamino)-2-oxoethyl]-14,22-bis[4-(5-methyl-4-oxohex-5-enyl)phenoxy]-26-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl]-2-methylprop-2-enamide
• PubChem CID: 167603939
• Molecular Formula: C92H82N6O14
• Molecular Weight: 1495.70 g/mol
• Exact Mass: 1494.59
• IUPAC Name: N-[2-[4-[[7,18-bis[2-(benzylamino)-2-oxoethyl]-14,22-bis[4-(5-methyl-4-oxohex-5-enyl)phenoxy]-26-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)CCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCCC(=O)C(=C)C)cc5)c5c6c(Oc7ccc(CCNC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCNC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(CC(=O)NCc2ccccc2)C7=O)C(=O)N(CC(=O)NCc2ccccc2)C3=O)cc1
• InChI: InChI=1S/C92H82N6O14/c1-53(2)71(99)23-15-21-57-25-33-63(34-26-57)109-73-45-67-79-68(90(106)97(89(67)105)51-77(101)95-49-61-17-11-9-12-18-61)46-74(110-64-35-27-58(28-36-64)22-16-24-72(100)54(3)4)82-84-76(112-66-39-31-60(32-40-66)42-44-94-88(104)56(7)8)48-70-80-69(91(107)98(92(70)108)52-78(102)96-50-62-19-13-10-14-20-62)47-75(83(86(80)84)81(73)85(79)82)111-65-37-29-59(30-38-65)41-43-93-87(103)55(5)6/h9-14,17-20,25-40,45-48H,1,3,5,7,15-16,21-24,41-44,49-52H2,2,4,6,8H3,(H,93,103)(H,94,104)(H,95,101)(H,96,102)
• InChIKey: VEHJBUROKHZISB-UHFFFAOYSA-N
• XLogP: 16.14
• TPSA: 262.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.70
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[2-[4-[[7,18-bis[2-(benzylamino)-2-oxoethyl]-14,22-bis[4-(5-methyl-4-oxohex-5-enyl)phenoxy]-26-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl]-2-methylprop-2-enamide?

The IUPAC name of N-[2-[4-[[7,18-bis[2-(benzylamino)-2-oxoethyl]-14,22-bis[4-(5-methyl-4-oxohex-5-enyl)phenoxy]-26-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl]-2-methylprop-2-enamide (CID 167603939) is N-[2-[4-[[7,18-bis[2-(benzylamino)-2-oxoethyl]-14,22-bis[4-(5-methyl-4-oxohex-5-enyl)phenoxy]-26-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[2-[4-[[7,18-bis[2-(benzylamino)-2-oxoethyl]-14,22-bis[4-(5-methyl-4-oxohex-5-enyl)phenoxy]-26-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[2-[4-[[7,18-bis[2-(benzylamino)-2-oxoethyl]-14,22-bis[4-(5-methyl-4-oxohex-5-enyl)phenoxy]-26-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl]-2-methylprop-2-enamide is C=C(C)C(=O)CCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCCC(=O)C(=C)C)cc5)c5c6c(Oc7ccc(CCNC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCNC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(CC(=O)NCc2ccccc2)C7=O)C(=O)N(CC(=O)NCc2ccccc2)C3=O)cc1.

What is the InChIKey of N-[2-[4-[[7,18-bis[2-(benzylamino)-2-oxoethyl]-14,22-bis[4-(5-methyl-4-oxohex-5-enyl)phenoxy]-26-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl]-2-methylprop-2-enamide?

The InChIKey is VEHJBUROKHZISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H82N6O14/c1-53(2)71(99)23-15-21-57-25-33-63(34-26-57)109-73-45-67-79-68(90(106)97(89(67)105)51-77(101)95-49-61-17-11-9-12-18-61)46-74(110-64-35-27-58(28-36-64)22-16-24-72(100)54(3)4)82-84-76(112-66-39-31-60(32-40-66)42-44-94-88(104)56(7)8)48-70-80-69(91(107)98(92(70)108)52-78(102)96-50-62-19-13-10-14-20-62)47-75(83(86(80)84)81(73)85(79)82)111-65-37-29-59(30-38-65)41-43-93-87(103)55(5)6/h9-14,17-20,25-40,45-48H,1,3,5,7,15-16,21-24,41-44,49-52H2,2,4,6,8H3,(H,93,103)(H,94,104)(H,95,101)(H,96,102).

What are the key properties of N-[2-[4-[[7,18-bis[2-(benzylamino)-2-oxoethyl]-14,22-bis[4-(5-methyl-4-oxohex-5-enyl)phenoxy]-26-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl]-2-methylprop-2-enamide?

N-[2-[4-[[7,18-bis[2-(benzylamino)-2-oxoethyl]-14,22-bis[4-(5-methyl-4-oxohex-5-enyl)phenoxy]-26-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl]-2-methylprop-2-enamide has a molecular weight of 1495.70 g/mol, XLogP of 16.14, 34 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[7,18-bis[2-(benzylamino)-2-oxoethyl]-14,22-bis[4-(5-methyl-4-oxohex-5-enyl)phenoxy]-26-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]-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-11-yl]oxy]phenyl]ethyl]-2-methylprop-2-enamide is sourced from PubChem (CID 167603939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).