1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)octane-1,6-dione;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;[9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecyl] 4-oxohexanoate

C114H134N10O16 — CID 158948204

IUPAC1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)octane-1,6-dione;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;[9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecyl] 4-oxohexanoate
SMILESCCC(=O)CCC(=O)OCCCCCCCC(=O)C(CCCCN=[N+]=[N-])NC(=O)OCC1c2ccccc2-c2ccccc21.CCC(=O)CCCCC(=O)N1Cc2ccccc2-c2nnn(CCCCC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)CCCCCCCOC(=O)CCC(=O)CC)c2-c2ccccc21.CCC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C57H67N5O8.C34H44N4O6.C23H23NO2/c1-3-41(63)23-10-18-33-53(66)61-38-40-22-9-11-24-43(40)55-56(48-29-16-17-31-51(48)61)62(60-59-55)36-20-19-30-50(52(65)32-8-6-5-7-21-37-69-54(67)35-34-42(64)4-2)58-57(68)70-39-49-46-27-14-12-25-44(46)45-26-13-15-28-47(45)49;1-2-25(39)20-21-33(41)43-23-13-5-3-4-6-19-32(40)31(18-11-12-22-36-38-35)37-34(42)44-24-30-28-16-9-7-14-26(28)27-15-8-10-17-29(27)30;1-2-21(25)12-6-8-14-23(26)24-17-20-11-4-3-9-18(20)15-16-19-10-5-7-13-22(19)24/h9,11-17,22,24-29,31,49-50H,3-8,10,18-21,23,30,32-39H2,1-2H3,(H,58,68);7-10,14-17,30-31H,2-6,11-13,18-24H2,1H3,(H,37,42);3-5,7,9-11,13H,2,6,8,12,14,17H2,1H3
InChIKeyJLCAVPKXQANWCO-UHFFFAOYSA-N
MW1900.38 g/mol
LogP23.35
Rot. Bonds54

About 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)octane-1,6-dione;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;[9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecyl] 4-oxohexanoate

1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)octane-1,6-dione;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;[9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecyl] 4-oxohexanoate (PubChem CID 158948204) has the molecular formula C114H134N10O16 and a molecular weight of 1900.38 g/mol. Its IUPAC name is 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)octane-1,6-dione;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;[9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecyl] 4-oxohexanoate.

Molecular Properties

Compound Name1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)octane-1,6-dione;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;[9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecyl] 4-oxohexanoate
PubChem CID158948204
Molecular FormulaC114H134N10O16
Molecular Weight1900.38 g/mol
Exact Mass1899.00
IUPAC Name1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)octane-1,6-dione;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;[9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecyl] 4-oxohexanoate
SMILESCCC(=O)CCC(=O)OCCCCCCCC(=O)C(CCCCN=[N+]=[N-])NC(=O)OCC1c2ccccc2-c2ccccc21.CCC(=O)CCCCC(=O)N1Cc2ccccc2-c2nnn(CCCCC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)CCCCCCCOC(=O)CCC(=O)CC)c2-c2ccccc21.CCC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C57H67N5O8.C34H44N4O6.C23H23NO2/c1-3-41(63)23-10-18-33-53(66)61-38-40-22-9-11-24-43(40)55-56(48-29-16-17-31-51(48)61)62(60-59-55)36-20-19-30-50(52(65)32-8-6-5-7-21-37-69-54(67)35-34-42(64)4-2)58-57(68)70-39-49-46-27-14-12-25-44(46)45-26-13-15-28-47(45)49;1-2-25(39)20-21-33(41)43-23-13-5-3-4-6-19-32(40)31(18-11-12-22-36-38-35)37-34(42)44-24-30-28-16-9-7-14-26(28)27-15-8-10-17-29(27)30;1-2-21(25)12-6-8-14-23(26)24-17-20-11-4-3-9-18(20)15-16-19-10-5-7-13-22(19)24/h9,11-17,22,24-29,31,49-50H,3-8,10,18-21,23,30,32-39H2,1-2H3,(H,58,68);7-10,14-17,30-31H,2-6,11-13,18-24H2,1H3,(H,37,42);3-5,7,9-11,13H,2,6,8,12,14,17H2,1H3
InChIKeyJLCAVPKXQANWCO-UHFFFAOYSA-N
XLogP23.35
TPSA351.77 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds54
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001900.38
LogP ≤ 523.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)octane-1,6-dione;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;[9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecyl] 4-oxohexanoate with MolForge

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Related Compounds

[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[4-(propanoylamino)benzoyl]amino]tridecyl] 4-oxohexanoate
CID 159583934
1-O-[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;methanamine
CID 159584584
(4R)-N-[13-hydroxy-6-oxo-1-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecan-5-yl]-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carboxamide;[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[(4R)-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carbonyl]amino]tridecyl] 4-oxohexanoate
CID 159564073
N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-(3-hydroxypropoxy)propanamide;2-azidoethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[4-[2-(3-hydroxypropoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[7-(3-hydroxypropoxy)-4-oxoheptanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate
CID 159875787
5-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]pentanal
CID 176696081
3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 169032236
N-methyl-4-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]butanamide
CID 158989569
(2S)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 25146063
9H-fluoren-9-ylmethyl N-[(5S)-10-azido-5-methyl-6-oxodecyl]carbamate
CID 161115068
6-[5-[2-[2-[[4-[2-[3,5-bis[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-methyl-6-oxohexanamide
CID 129133735
2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate
CID 158636047
2-methoxyethyl N-[1-[[3-[5-[7-(benzenesulfonyl)-6-(methylcarbamoyloxy)heptyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 167608600

Frequently Asked Questions

What is the IUPAC name of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)octane-1,6-dione;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;[9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecyl] 4-oxohexanoate?
The IUPAC name of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)octane-1,6-dione;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;[9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecyl] 4-oxohexanoate (CID 158948204) is 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)octane-1,6-dione;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;[9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecyl] 4-oxohexanoate.
What is the SMILES notation for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)octane-1,6-dione;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;[9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecyl] 4-oxohexanoate?
The canonical SMILES for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)octane-1,6-dione;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;[9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecyl] 4-oxohexanoate is CCC(=O)CCC(=O)OCCCCCCCC(=O)C(CCCCN=[N+]=[N-])NC(=O)OCC1c2ccccc2-c2ccccc21.CCC(=O)CCCCC(=O)N1Cc2ccccc2-c2nnn(CCCCC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)CCCCCCCOC(=O)CCC(=O)CC)c2-c2ccccc21.CCC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)octane-1,6-dione;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;[9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecyl] 4-oxohexanoate?
The InChIKey is JLCAVPKXQANWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H67N5O8.C34H44N4O6.C23H23NO2/c1-3-41(63)23-10-18-33-53(66)61-38-40-22-9-11-24-43(40)55-56(48-29-16-17-31-51(48)61)62(60-59-55)36-20-19-30-50(52(65)32-8-6-5-7-21-37-69-54(67)35-34-42(64)4-2)58-57(68)70-39-49-46-27-14-12-25-44(46)45-26-13-15-28-47(45)49;1-2-25(39)20-21-33(41)43-23-13-5-3-4-6-19-32(40)31(18-11-12-22-36-38-35)37-34(42)44-24-30-28-16-9-7-14-26(28)27-15-8-10-17-29(27)30;1-2-21(25)12-6-8-14-23(26)24-17-20-11-4-3-9-18(20)15-16-19-10-5-7-13-22(19)24/h9,11-17,22,24-29,31,49-50H,3-8,10,18-21,23,30,32-39H2,1-2H3,(H,58,68);7-10,14-17,30-31H,2-6,11-13,18-24H2,1H3,(H,37,42);3-5,7,9-11,13H,2,6,8,12,14,17H2,1H3.
What are the key properties of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)octane-1,6-dione;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;[9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecyl] 4-oxohexanoate?
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)octane-1,6-dione;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;[9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecyl] 4-oxohexanoate has a molecular weight of 1900.38 g/mol, XLogP of 23.35, 54 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)octane-1,6-dione;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;[9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecyl] 4-oxohexanoate is sourced from PubChem (CID 158948204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).