dibutyl 16-[2-[4-[[7,18-dicyclohexyl-22-[4-[2-(5,7-dibutyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl)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),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate

C114H96N4O14 — CID 122413718

About dibutyl 16-[2-[4-[[7,18-dicyclohexyl-22-[4-[2-(5,7-dibutyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl)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),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate

dibutyl 16-[2-[4-[[7,18-dicyclohexyl-22-[4-[2-(5,7-dibutyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl)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),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate (PubChem CID 122413718) has the molecular formula C114H96N4O14 and a molecular weight of 1746.04 g/mol. Its IUPAC name is dibutyl 16-[2-[4-[[7,18-dicyclohexyl-22-[4-[2-(5,7-dibutyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl)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),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate.

Molecular Properties

• Compound Name: dibutyl 16-[2-[4-[[7,18-dicyclohexyl-22-[4-[2-(5,7-dibutyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl)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),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate
• PubChem CID: 122413718
• Molecular Formula: C114H96N4O14
• Molecular Weight: 1746.04 g/mol
• Exact Mass: 1744.69
• IUPAC Name: dibutyl 16-[2-[4-[[7,18-dicyclohexyl-22-[4-[2-(5,7-dibutyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl)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),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate
• SMILES: CCCCOC(=O)c1ccc2c3ccc4c5c(ccc(c6ccc(C(=O)OCCCC)c1c26)c53)C(=O)N(CCc1ccc(Oc2cc3c5c(ccc6c7c(Oc8ccc(CCN9C(=O)c%10ccc%11c%12ccc(CCCC)c%13c(CCCC)ccc(c%14ccc(c%10c%11%14)C9=O)c%13%12)cc8)cc8c9c(ccc(c2c56)c97)C(=O)N(C2CCCCC2)C8=O)C(=O)N(C2CCCCC2)C3=O)cc1)C4=O
• InChI: InChI=1S/C114H96N4O14/c1-5-9-19-63-29-35-69-71-37-45-79-96-80(46-38-72(93(71)96)70-36-30-64(20-10-6-2)91(63)92(69)70)106(120)115(105(79)119)55-53-61-25-31-67(32-26-61)131-89-59-87-98-83(109(123)117(111(87)125)65-21-15-13-16-22-65)50-44-78-102-90(60-88-99-84(49-43-77(104(99)102)101(89)103(78)98)110(124)118(112(88)126)66-23-17-14-18-24-66)132-68-33-27-62(28-34-68)54-56-116-107(121)81-47-39-73-75-41-51-85(113(127)129-57-11-7-3)100-86(114(128)130-58-12-8-4)52-42-76(95(75)100)74-40-48-82(108(116)122)97(81)94(73)74/h25-52,59-60,65-66H,5-24,53-58H2,1-4H3
• InChIKey: NYPNBFFSWTZPSW-UHFFFAOYSA-N
• XLogP: 25.56
• TPSA: 220.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.04
LogP ≤ 5	25.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of dibutyl 16-[2-[4-[[7,18-dicyclohexyl-22-[4-[2-(5,7-dibutyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl)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),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate?

The IUPAC name of dibutyl 16-[2-[4-[[7,18-dicyclohexyl-22-[4-[2-(5,7-dibutyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl)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),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate (CID 122413718) is dibutyl 16-[2-[4-[[7,18-dicyclohexyl-22-[4-[2-(5,7-dibutyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl)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),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate.

What is the SMILES notation for dibutyl 16-[2-[4-[[7,18-dicyclohexyl-22-[4-[2-(5,7-dibutyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl)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),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate?

The canonical SMILES for dibutyl 16-[2-[4-[[7,18-dicyclohexyl-22-[4-[2-(5,7-dibutyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl)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),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate is CCCCOC(=O)c1ccc2c3ccc4c5c(ccc(c6ccc(C(=O)OCCCC)c1c26)c53)C(=O)N(CCc1ccc(Oc2cc3c5c(ccc6c7c(Oc8ccc(CCN9C(=O)c%10ccc%11c%12ccc(CCCC)c%13c(CCCC)ccc(c%14ccc(c%10c%11%14)C9=O)c%13%12)cc8)cc8c9c(ccc(c2c56)c97)C(=O)N(C2CCCCC2)C8=O)C(=O)N(C2CCCCC2)C3=O)cc1)C4=O.

What is the InChIKey of dibutyl 16-[2-[4-[[7,18-dicyclohexyl-22-[4-[2-(5,7-dibutyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl)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),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate?

The InChIKey is NYPNBFFSWTZPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H96N4O14/c1-5-9-19-63-29-35-69-71-37-45-79-96-80(46-38-72(93(71)96)70-36-30-64(20-10-6-2)91(63)92(69)70)106(120)115(105(79)119)55-53-61-25-31-67(32-26-61)131-89-59-87-98-83(109(123)117(111(87)125)65-21-15-13-16-22-65)50-44-78-102-90(60-88-99-84(49-43-77(104(99)102)101(89)103(78)98)110(124)118(112(88)126)66-23-17-14-18-24-66)132-68-33-27-62(28-34-68)54-56-116-107(121)81-47-39-73-75-41-51-85(113(127)129-57-11-7-3)100-86(114(128)130-58-12-8-4)52-42-76(95(75)100)74-40-48-82(108(116)122)97(81)94(73)74/h25-52,59-60,65-66H,5-24,53-58H2,1-4H3.

What are the key properties of dibutyl 16-[2-[4-[[7,18-dicyclohexyl-22-[4-[2-(5,7-dibutyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl)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),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate?

dibutyl 16-[2-[4-[[7,18-dicyclohexyl-22-[4-[2-(5,7-dibutyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl)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),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate has a molecular weight of 1746.04 g/mol, XLogP of 25.56, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dibutyl 16-[2-[4-[[7,18-dicyclohexyl-22-[4-[2-(5,7-dibutyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl)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),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylate is sourced from PubChem (CID 122413718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).