2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-N-[(1S,2S)-2-[[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)acetyl]amino]cyclohexyl]acetamide

C84H86N6O10 — CID 102500214

IUPAC2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-N-[(1S,2S)-2-[[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)acetyl]amino]cyclohexyl]acetamide
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC(=O)N[C@H]1CCCC[C@@H]1NC(=O)CN1C(=O)c2ccc3c4ccc6c7c(ccc(c8ccc(c2c38)C1=O)c74)C(=O)N(C(CCCCCC)CCCCCC)C6=O)C5=O
InChIInChI=1S/C84H86N6O10/c1-5-9-13-17-23-47(24-18-14-10-6-2)89-81(97)61-41-33-53-49-29-37-57-73-58(38-30-50(69(49)73)54-34-42-62(82(89)98)75(61)71(53)54)78(94)87(77(57)93)45-67(91)85-65-27-21-22-28-66(65)86-68(92)46-88-79(95)59-39-31-51-55-35-43-63-76-64(44-36-56(72(55)76)52-32-40-60(80(88)96)74(59)70(51)52)84(100)90(83(63)99)48(25-19-15-11-7-3)26-20-16-12-8-4/h29-44,47-48,65-66H,5-28,45-46H2,1-4H3,(H,85,91)(H,86,92)/t65-,66-/m0/s1
InChIKeyJPBDXBYEIBPEEK-XDVNEXBFSA-N
MW1339.64 g/mol
LogP17.03
Rot. Bonds28

About 2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-N-[(1S,2S)-2-[[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)acetyl]amino]cyclohexyl]acetamide

2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-N-[(1S,2S)-2-[[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)acetyl]amino]cyclohexyl]acetamide (PubChem CID 102500214) has the molecular formula C84H86N6O10 and a molecular weight of 1339.64 g/mol. Its IUPAC name is 2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-N-[(1S,2S)-2-[[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)acetyl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-N-[(1S,2S)-2-[[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)acetyl]amino]cyclohexyl]acetamide
PubChem CID102500214
Molecular FormulaC84H86N6O10
Molecular Weight1339.64 g/mol
Exact Mass1338.64
IUPAC Name2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-N-[(1S,2S)-2-[[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)acetyl]amino]cyclohexyl]acetamide
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC(=O)N[C@H]1CCCC[C@@H]1NC(=O)CN1C(=O)c2ccc3c4ccc6c7c(ccc(c8ccc(c2c38)C1=O)c74)C(=O)N(C(CCCCCC)CCCCCC)C6=O)C5=O
InChIInChI=1S/C84H86N6O10/c1-5-9-13-17-23-47(24-18-14-10-6-2)89-81(97)61-41-33-53-49-29-37-57-73-58(38-30-50(69(49)73)54-34-42-62(82(89)98)75(61)71(53)54)78(94)87(77(57)93)45-67(91)85-65-27-21-22-28-66(65)86-68(92)46-88-79(95)59-39-31-51-55-35-43-63-76-64(44-36-56(72(55)76)52-32-40-60(80(88)96)74(59)70(51)52)84(100)90(83(63)99)48(25-19-15-11-7-3)26-20-16-12-8-4/h29-44,47-48,65-66H,5-28,45-46H2,1-4H3,(H,85,91)(H,86,92)/t65-,66-/m0/s1
InChIKeyJPBDXBYEIBPEEK-XDVNEXBFSA-N
XLogP17.03
TPSA207.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001339.64
LogP ≤ 517.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze 2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-N-[(1S,2S)-2-[[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)acetyl]amino]cyclohexyl]acetamide with MolForge

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Related Compounds

2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-N-[(1R,2R)-2-[[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)acetyl]amino]cyclohexyl]acetamide
CID 102089123
7-tridecan-7-yl-18-undecyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 122391672
7,22-di(pentadecan-8-yl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 59660947
2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)acetaldehyde
CID 23642473
7-[5-[2-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethoxy]ethoxy]pentyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 102200567
4-(2-carboxyethyl)-4-[6-(6,8,17,19-tetraoxo-18-undecan-6-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)hexanoylamino]heptanedioic acid
CID 102171601
7-[2-hexadecyl-2-(hydroxymethyl)octadecyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 11586179
7-tridecan-7-yl-18-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 24743592
7-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-18-heptadecan-9-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 59188458
7-cyclohexyl-18-dodecyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 102262168
7-[[4-[(4-acetyltriazol-1-yl)methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 25186547
7,22-dihexyl-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 101144513

Frequently Asked Questions

What is the IUPAC name of 2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-N-[(1S,2S)-2-[[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)acetyl]amino]cyclohexyl]acetamide?
The IUPAC name of 2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-N-[(1S,2S)-2-[[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)acetyl]amino]cyclohexyl]acetamide (CID 102500214) is 2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-N-[(1S,2S)-2-[[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)acetyl]amino]cyclohexyl]acetamide.
What is the SMILES notation for 2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-N-[(1S,2S)-2-[[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)acetyl]amino]cyclohexyl]acetamide?
The canonical SMILES for 2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-N-[(1S,2S)-2-[[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)acetyl]amino]cyclohexyl]acetamide is CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC(=O)N[C@H]1CCCC[C@@H]1NC(=O)CN1C(=O)c2ccc3c4ccc6c7c(ccc(c8ccc(c2c38)C1=O)c74)C(=O)N(C(CCCCCC)CCCCCC)C6=O)C5=O.
What is the InChIKey of 2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-N-[(1S,2S)-2-[[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)acetyl]amino]cyclohexyl]acetamide?
The InChIKey is JPBDXBYEIBPEEK-XDVNEXBFSA-N. The full InChI is InChI=1S/C84H86N6O10/c1-5-9-13-17-23-47(24-18-14-10-6-2)89-81(97)61-41-33-53-49-29-37-57-73-58(38-30-50(69(49)73)54-34-42-62(82(89)98)75(61)71(53)54)78(94)87(77(57)93)45-67(91)85-65-27-21-22-28-66(65)86-68(92)46-88-79(95)59-39-31-51-55-35-43-63-76-64(44-36-56(72(55)76)52-32-40-60(80(88)96)74(59)70(51)52)84(100)90(83(63)99)48(25-19-15-11-7-3)26-20-16-12-8-4/h29-44,47-48,65-66H,5-28,45-46H2,1-4H3,(H,85,91)(H,86,92)/t65-,66-/m0/s1.
What are the key properties of 2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-N-[(1S,2S)-2-[[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)acetyl]amino]cyclohexyl]acetamide?
2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-N-[(1S,2S)-2-[[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)acetyl]amino]cyclohexyl]acetamide has a molecular weight of 1339.64 g/mol, XLogP of 17.03, 28 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-N-[(1S,2S)-2-[[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)acetyl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 102500214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).