2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 8-[3-[5-[(2S,4S,5R)-5-ethyl-4-methyl-3-[4-(methylamino)-4-oxobutanoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-1-yl]propylamino]-8-oxooctanoate

C43H52N4O9 — CID 160866212

IUPAC2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 8-[3-[5-[(2S,4S,5R)-5-ethyl-4-methyl-3-[4-(methylamino)-4-oxobutanoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-1-yl]propylamino]-8-oxooctanoate
SMILESCC[C@H]1O[C@@H](c2cn(CCCNC(=O)CCCCCCC(=O)OC3Cc4ccccc4C#Cc4ccccc43)c(=O)[nH]c2=O)C(OC(=O)CCC(=O)NC)[C@H]1C
InChIInChI=1S/C43H52N4O9/c1-4-34-28(2)40(56-39(51)23-22-36(48)44-3)41(55-34)33-27-47(43(53)46-42(33)52)25-13-24-45-37(49)18-7-5-6-8-19-38(50)54-35-26-31-16-10-9-14-29(31)20-21-30-15-11-12-17-32(30)35/h9-12,14-17,27-28,34-35,40-41H,4-8,13,18-19,22-26H2,1-3H3,(H,44,48)(H,45,49)(H,46,52,53)/t28-,34+,35?,40?,41-/m0/s1
InChIKeyCECBLXIHRZEYIA-HVSQTXKFSA-N
MW768.91 g/mol
LogP4.55
Rot. Bonds18

About 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 8-[3-[5-[(2S,4S,5R)-5-ethyl-4-methyl-3-[4-(methylamino)-4-oxobutanoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-1-yl]propylamino]-8-oxooctanoate

2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 8-[3-[5-[(2S,4S,5R)-5-ethyl-4-methyl-3-[4-(methylamino)-4-oxobutanoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-1-yl]propylamino]-8-oxooctanoate (PubChem CID 160866212) has the molecular formula C43H52N4O9 and a molecular weight of 768.91 g/mol. Its IUPAC name is 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 8-[3-[5-[(2S,4S,5R)-5-ethyl-4-methyl-3-[4-(methylamino)-4-oxobutanoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-1-yl]propylamino]-8-oxooctanoate.

Molecular Properties

Compound Name2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 8-[3-[5-[(2S,4S,5R)-5-ethyl-4-methyl-3-[4-(methylamino)-4-oxobutanoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-1-yl]propylamino]-8-oxooctanoate
PubChem CID160866212
Molecular FormulaC43H52N4O9
Molecular Weight768.91 g/mol
Exact Mass768.37
IUPAC Name2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 8-[3-[5-[(2S,4S,5R)-5-ethyl-4-methyl-3-[4-(methylamino)-4-oxobutanoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-1-yl]propylamino]-8-oxooctanoate
SMILESCC[C@H]1O[C@@H](c2cn(CCCNC(=O)CCCCCCC(=O)OC3Cc4ccccc4C#Cc4ccccc43)c(=O)[nH]c2=O)C(OC(=O)CCC(=O)NC)[C@H]1C
InChIInChI=1S/C43H52N4O9/c1-4-34-28(2)40(56-39(51)23-22-36(48)44-3)41(55-34)33-27-47(43(53)46-42(33)52)25-13-24-45-37(49)18-7-5-6-8-19-38(50)54-35-26-31-16-10-9-14-29(31)20-21-30-15-11-12-17-32(30)35/h9-12,14-17,27-28,34-35,40-41H,4-8,13,18-19,22-26H2,1-3H3,(H,44,48)(H,45,49)(H,46,52,53)/t28-,34+,35?,40?,41-/m0/s1
InChIKeyCECBLXIHRZEYIA-HVSQTXKFSA-N
XLogP4.55
TPSA174.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500768.91
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 8-[3-[5-[(2S,4S,5R)-5-ethyl-4-methyl-3-[4-(methylamino)-4-oxobutanoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-1-yl]propylamino]-8-oxooctanoate with MolForge

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Related Compounds

2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate
CID 58435575
2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[6-[3-[1-[(2R,3S,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-6-oxohexyl]carbamate
CID 129056578
2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate
CID 160576422
4-[(2S,3S,5R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[3-(1-methylidene-3-oxoisoindol-2-yl)propyl]-2,4-dioxopyrimidin-5-yl]-5-ethyl-4-methyloxolan-3-yl]oxy-4-oxobutanoic acid
CID 66793505
2-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]acetic acid
CID 155023975
methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate
CID 170936642
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propylpyrimidine-2,4-dione
CID 90220597
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[3-[3-(methylamino)-3-oxopropoxy]propyl]-4-oxobutanamide
CID 174249733
(6-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate
CID 158564380
[1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-4-ethylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 59347249
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide
CID 20719178
methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate
CID 174112531

Frequently Asked Questions

What is the IUPAC name of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 8-[3-[5-[(2S,4S,5R)-5-ethyl-4-methyl-3-[4-(methylamino)-4-oxobutanoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-1-yl]propylamino]-8-oxooctanoate?
The IUPAC name of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 8-[3-[5-[(2S,4S,5R)-5-ethyl-4-methyl-3-[4-(methylamino)-4-oxobutanoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-1-yl]propylamino]-8-oxooctanoate (CID 160866212) is 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 8-[3-[5-[(2S,4S,5R)-5-ethyl-4-methyl-3-[4-(methylamino)-4-oxobutanoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-1-yl]propylamino]-8-oxooctanoate.
What is the SMILES notation for 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 8-[3-[5-[(2S,4S,5R)-5-ethyl-4-methyl-3-[4-(methylamino)-4-oxobutanoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-1-yl]propylamino]-8-oxooctanoate?
The canonical SMILES for 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 8-[3-[5-[(2S,4S,5R)-5-ethyl-4-methyl-3-[4-(methylamino)-4-oxobutanoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-1-yl]propylamino]-8-oxooctanoate is CC[C@H]1O[C@@H](c2cn(CCCNC(=O)CCCCCCC(=O)OC3Cc4ccccc4C#Cc4ccccc43)c(=O)[nH]c2=O)C(OC(=O)CCC(=O)NC)[C@H]1C.
What is the InChIKey of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 8-[3-[5-[(2S,4S,5R)-5-ethyl-4-methyl-3-[4-(methylamino)-4-oxobutanoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-1-yl]propylamino]-8-oxooctanoate?
The InChIKey is CECBLXIHRZEYIA-HVSQTXKFSA-N. The full InChI is InChI=1S/C43H52N4O9/c1-4-34-28(2)40(56-39(51)23-22-36(48)44-3)41(55-34)33-27-47(43(53)46-42(33)52)25-13-24-45-37(49)18-7-5-6-8-19-38(50)54-35-26-31-16-10-9-14-29(31)20-21-30-15-11-12-17-32(30)35/h9-12,14-17,27-28,34-35,40-41H,4-8,13,18-19,22-26H2,1-3H3,(H,44,48)(H,45,49)(H,46,52,53)/t28-,34+,35?,40?,41-/m0/s1.
What are the key properties of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 8-[3-[5-[(2S,4S,5R)-5-ethyl-4-methyl-3-[4-(methylamino)-4-oxobutanoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-1-yl]propylamino]-8-oxooctanoate?
2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 8-[3-[5-[(2S,4S,5R)-5-ethyl-4-methyl-3-[4-(methylamino)-4-oxobutanoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-1-yl]propylamino]-8-oxooctanoate has a molecular weight of 768.91 g/mol, XLogP of 4.55, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 8-[3-[5-[(2S,4S,5R)-5-ethyl-4-methyl-3-[4-(methylamino)-4-oxobutanoyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-1-yl]propylamino]-8-oxooctanoate is sourced from PubChem (CID 160866212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).