2-[2-[4-[[7,18-bis[1-[cyclohexyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]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-11-yl]oxy]phenyl]ethoxy]ethyl prop-2-enoate;N,3-dimethyl-2-[18-[3-methyl-1-(N-methylanilino)-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,26-bis[4-[2-(4-oxohex-5-enoxy)ethyl]phenoxy]-14,22-bis[4-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]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]-N-phenylpentanamide

C206H218N10O40 — CID 167698082

About 2-[2-[4-[[7,18-bis[1-[cyclohexyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]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-11-yl]oxy]phenyl]ethoxy]ethyl prop-2-enoate;N,3-dimethyl-2-[18-[3-methyl-1-(N-methylanilino)-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,26-bis[4-[2-(4-oxohex-5-enoxy)ethyl]phenoxy]-14,22-bis[4-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]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]-N-phenylpentanamide

2-[2-[4-[[7,18-bis[1-[cyclohexyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]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-11-yl]oxy]phenyl]ethoxy]ethyl prop-2-enoate;N,3-dimethyl-2-[18-[3-methyl-1-(N-methylanilino)-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,26-bis[4-[2-(4-oxohex-5-enoxy)ethyl]phenoxy]-14,22-bis[4-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]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]-N-phenylpentanamide (PubChem CID 167698082) has the molecular formula C206H218N10O40 and a molecular weight of 3474.04 g/mol. Its IUPAC name is 2-[2-[4-[[7,18-bis[1-[cyclohexyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]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-11-yl]oxy]phenyl]ethoxy]ethyl prop-2-enoate;N,3-dimethyl-2-[18-[3-methyl-1-(N-methylanilino)-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,26-bis[4-[2-(4-oxohex-5-enoxy)ethyl]phenoxy]-14,22-bis[4-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]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]-N-phenylpentanamide.

Molecular Properties

• Compound Name: 2-[2-[4-[[7,18-bis[1-[cyclohexyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]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-11-yl]oxy]phenyl]ethoxy]ethyl prop-2-enoate;N,3-dimethyl-2-[18-[3-methyl-1-(N-methylanilino)-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,26-bis[4-[2-(4-oxohex-5-enoxy)ethyl]phenoxy]-14,22-bis[4-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]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]-N-phenylpentanamide
• PubChem CID: 167698082
• Molecular Formula: C206H218N10O40
• Molecular Weight: 3474.04 g/mol
• Exact Mass: 3471.53
• IUPAC Name: 2-[2-[4-[[7,18-bis[1-[cyclohexyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]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-11-yl]oxy]phenyl]ethoxy]ethyl prop-2-enoate;N,3-dimethyl-2-[18-[3-methyl-1-(N-methylanilino)-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,26-bis[4-[2-(4-oxohex-5-enoxy)ethyl]phenoxy]-14,22-bis[4-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]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]-N-phenylpentanamide
• SMILES: C=CC(=O)CCCOCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOCCCC(=O)C=C)cc5)c5c6c(Oc7ccc(CCOCCNC(=O)C=C)cc7)cc7c8c(cc(Oc9ccc(CCOCCNC(=O)C=C)cc9)c(c2c45)c86)C(=O)N(C(C(=O)N(C)c2ccccc2)C(C)CC)C7=O)C(=O)N(C(C(=O)N(C)c2ccccc2)C(C)CC)C3=O)cc1.C=CC(=O)OCCOCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOCCOC(=O)C=C)cc5)c5c6c(Oc7ccc(CCOCCOC(=O)C=C)cc7)cc7c8c(cc(Oc9ccc(CCOCCOC(=O)C=C)cc9)c(c2c45)c86)C(=O)N(C(C(=O)N(C)C2CCCCC2)C(C)CC)C7=O)C(=O)N(C(C(=O)N(C)C2CCCCC2)C(C)CC)C3=O)cc1
• InChI: InChI=1S/C104H106N6O18.C102H112N4O22/c1-11-65(7)97(103(119)107(9)71-25-19-17-20-26-71)109-99(115)79-61-83(125-75-39-31-67(32-40-75)47-55-121-53-23-29-73(111)13-3)91-93-85(127-77-43-35-69(36-44-77)49-57-123-59-51-105-87(113)15-5)63-81-90-82(102(118)110(101(81)117)98(66(8)12-2)104(120)108(10)72-27-21-18-22-28-72)64-86(128-78-45-37-70(38-46-78)50-58-124-60-52-106-88(114)16-6)94(96(90)93)92-84(62-80(100(109)116)89(79)95(91)92)126-76-41-33-68(34-42-76)48-56-122-54-24-30-74(112)14-4;1-11-63(7)95(101(115)103(9)69-23-19-17-20-24-69)105-97(111)75-59-79(125-71-35-27-65(28-36-71)43-47-117-51-55-121-83(107)13-3)89-91-81(127-73-39-31-67(32-40-73)45-49-119-53-57-123-85(109)15-5)61-77-88-78(100(114)106(99(77)113)96(64(8)12-2)102(116)104(10)70-25-21-18-22-26-70)62-82(128-74-41-33-68(34-42-74)46-50-120-54-58-124-86(110)16-6)92(94(88)91)90-80(60-76(98(105)112)87(75)93(89)90)126-72-37-29-66(30-38-72)44-48-118-52-56-122-84(108)14-4/h13-22,25-28,31-46,61-66,97-98H,3-6,11-12,23-24,29-30,47-60H2,1-2,7-10H3,(H,105,113)(H,106,114);13-16,27-42,59-64,69-70,95-96H,3-6,11-12,17-26,43-58H2,1-2,7-10H3
• InChIKey: XYTYNDBJDNYBQO-UHFFFAOYSA-N
• XLogP: 35.83
• TPSA: 575.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 40
• Rotatable Bonds: 94
• Heavy Atoms: 256
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3474.04
LogP ≤ 5	35.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	40

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[7,18-bis[1-[cyclohexyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]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-11-yl]oxy]phenyl]ethoxy]ethyl prop-2-enoate;N,3-dimethyl-2-[18-[3-methyl-1-(N-methylanilino)-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,26-bis[4-[2-(4-oxohex-5-enoxy)ethyl]phenoxy]-14,22-bis[4-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]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]-N-phenylpentanamide?

The IUPAC name of 2-[2-[4-[[7,18-bis[1-[cyclohexyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]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-11-yl]oxy]phenyl]ethoxy]ethyl prop-2-enoate;N,3-dimethyl-2-[18-[3-methyl-1-(N-methylanilino)-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,26-bis[4-[2-(4-oxohex-5-enoxy)ethyl]phenoxy]-14,22-bis[4-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]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]-N-phenylpentanamide (CID 167698082) is 2-[2-[4-[[7,18-bis[1-[cyclohexyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]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-11-yl]oxy]phenyl]ethoxy]ethyl prop-2-enoate;N,3-dimethyl-2-[18-[3-methyl-1-(N-methylanilino)-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,26-bis[4-[2-(4-oxohex-5-enoxy)ethyl]phenoxy]-14,22-bis[4-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]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]-N-phenylpentanamide.

What is the SMILES notation for 2-[2-[4-[[7,18-bis[1-[cyclohexyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]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-11-yl]oxy]phenyl]ethoxy]ethyl prop-2-enoate;N,3-dimethyl-2-[18-[3-methyl-1-(N-methylanilino)-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,26-bis[4-[2-(4-oxohex-5-enoxy)ethyl]phenoxy]-14,22-bis[4-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]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]-N-phenylpentanamide?

The canonical SMILES for 2-[2-[4-[[7,18-bis[1-[cyclohexyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]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-11-yl]oxy]phenyl]ethoxy]ethyl prop-2-enoate;N,3-dimethyl-2-[18-[3-methyl-1-(N-methylanilino)-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,26-bis[4-[2-(4-oxohex-5-enoxy)ethyl]phenoxy]-14,22-bis[4-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]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]-N-phenylpentanamide is C=CC(=O)CCCOCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOCCCC(=O)C=C)cc5)c5c6c(Oc7ccc(CCOCCNC(=O)C=C)cc7)cc7c8c(cc(Oc9ccc(CCOCCNC(=O)C=C)cc9)c(c2c45)c86)C(=O)N(C(C(=O)N(C)c2ccccc2)C(C)CC)C7=O)C(=O)N(C(C(=O)N(C)c2ccccc2)C(C)CC)C3=O)cc1.C=CC(=O)OCCOCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOCCOC(=O)C=C)cc5)c5c6c(Oc7ccc(CCOCCOC(=O)C=C)cc7)cc7c8c(cc(Oc9ccc(CCOCCOC(=O)C=C)cc9)c(c2c45)c86)C(=O)N(C(C(=O)N(C)C2CCCCC2)C(C)CC)C7=O)C(=O)N(C(C(=O)N(C)C2CCCCC2)C(C)CC)C3=O)cc1.

What is the InChIKey of 2-[2-[4-[[7,18-bis[1-[cyclohexyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]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-11-yl]oxy]phenyl]ethoxy]ethyl prop-2-enoate;N,3-dimethyl-2-[18-[3-methyl-1-(N-methylanilino)-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,26-bis[4-[2-(4-oxohex-5-enoxy)ethyl]phenoxy]-14,22-bis[4-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]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]-N-phenylpentanamide?

The InChIKey is XYTYNDBJDNYBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H106N6O18.C102H112N4O22/c1-11-65(7)97(103(119)107(9)71-25-19-17-20-26-71)109-99(115)79-61-83(125-75-39-31-67(32-40-75)47-55-121-53-23-29-73(111)13-3)91-93-85(127-77-43-35-69(36-44-77)49-57-123-59-51-105-87(113)15-5)63-81-90-82(102(118)110(101(81)117)98(66(8)12-2)104(120)108(10)72-27-21-18-22-28-72)64-86(128-78-45-37-70(38-46-78)50-58-124-60-52-106-88(114)16-6)94(96(90)93)92-84(62-80(100(109)116)89(79)95(91)92)126-76-41-33-68(34-42-76)48-56-122-54-24-30-74(112)14-4;1-11-63(7)95(101(115)103(9)69-23-19-17-20-24-69)105-97(111)75-59-79(125-71-35-27-65(28-36-71)43-47-117-51-55-121-83(107)13-3)89-91-81(127-73-39-31-67(32-40-73)45-49-119-53-57-123-85(109)15-5)61-77-88-78(100(114)106(99(77)113)96(64(8)12-2)102(116)104(10)70-25-21-18-22-26-70)62-82(128-74-41-33-68(34-42-74)46-50-120-54-58-124-86(110)16-6)92(94(88)91)90-80(60-76(98(105)112)87(75)93(89)90)126-72-37-29-66(30-38-72)44-48-118-52-56-122-84(108)14-4/h13-22,25-28,31-46,61-66,97-98H,3-6,11-12,23-24,29-30,47-60H2,1-2,7-10H3,(H,105,113)(H,106,114);13-16,27-42,59-64,69-70,95-96H,3-6,11-12,17-26,43-58H2,1-2,7-10H3.

What are the key properties of 2-[2-[4-[[7,18-bis[1-[cyclohexyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]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-11-yl]oxy]phenyl]ethoxy]ethyl prop-2-enoate;N,3-dimethyl-2-[18-[3-methyl-1-(N-methylanilino)-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,26-bis[4-[2-(4-oxohex-5-enoxy)ethyl]phenoxy]-14,22-bis[4-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]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]-N-phenylpentanamide?

2-[2-[4-[[7,18-bis[1-[cyclohexyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]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-11-yl]oxy]phenyl]ethoxy]ethyl prop-2-enoate;N,3-dimethyl-2-[18-[3-methyl-1-(N-methylanilino)-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,26-bis[4-[2-(4-oxohex-5-enoxy)ethyl]phenoxy]-14,22-bis[4-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]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]-N-phenylpentanamide has a molecular weight of 3474.04 g/mol, XLogP of 35.83, 94 rotatable bonds, 2 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[7,18-bis[1-[cyclohexyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-14,22,26-tris[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]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-11-yl]oxy]phenyl]ethoxy]ethyl prop-2-enoate;N,3-dimethyl-2-[18-[3-methyl-1-(N-methylanilino)-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,26-bis[4-[2-(4-oxohex-5-enoxy)ethyl]phenoxy]-14,22-bis[4-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]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]-N-phenylpentanamide is sourced from PubChem (CID 167698082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).