bis(cyclopenta-1,3-diene);[5-[5-[(E)-3-[6-(cyclopenta-1,3-diene-1-carbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;N-[6-[[(E)-3-[1-[5-(hydroxymethyl)-4-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexyl]cyclopenta-1,3-diene-1-carboxamide;iron

C62H84Fe2N8O16P- — CID 160859778

IUPACbis(cyclopenta-1,3-diene);[5-[5-[(E)-3-[6-(cyclopenta-1,3-diene-1-carbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;N-[6-[[(E)-3-[1-[5-(hydroxymethyl)-4-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexyl]cyclopenta-1,3-diene-1-carboxamide;iron
SMILESC1=CCC=C1.C1=CCC=C1.CC(C)C1CC(n2cc(/C=C/C(=O)NCCCCCCNC(=O)C3=CC=CC3)c(=O)[nH]c2=O)OC1CO.COP(=O)([O-])OC1CC(n2cc(/C=C/C(=O)NCCCCCCNC(=O)C3=CC=CC3)c(=O)[nH]c2=O)OC1CO.[Fe].[Fe]
InChIInChI=1S/C27H38N4O6.C25H35N4O10P.2C5H6.2Fe/c1-18(2)21-15-24(37-22(21)17-32)31-16-20(26(35)30-27(31)36)11-12-23(33)28-13-7-3-4-8-14-29-25(34)19-9-5-6-10-19;1-37-40(35,36)39-19-14-22(38-20(19)16-30)29-15-18(24(33)28-25(29)34)10-11-21(31)26-12-6-2-3-7-13-27-23(32)17-8-4-5-9-17;2*1-2-4-5-3-1;;/h5-6,9,11-12,16,18,21-22,24,32H,3-4,7-8,10,13-15,17H2,1-2H3,(H,28,33)(H,29,34)(H,30,35,36);4-5,8,10-11,15,19-20,22,30H,2-3,6-7,9,12-14,16H2,1H3,(H,26,31)(H,27,32)(H,35,36)(H,28,33,34);2*1-4H,5H2;;/p-1/b12-11+;11-10+;;;;
InChIKeySKIGMRLKWDRTDA-GECRCYEWSA-M
MW1340.06 g/mol
LogP4.79
Rot. Bonds28

About bis(cyclopenta-1,3-diene);[5-[5-[(E)-3-[6-(cyclopenta-1,3-diene-1-carbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;N-[6-[[(E)-3-[1-[5-(hydroxymethyl)-4-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexyl]cyclopenta-1,3-diene-1-carboxamide;iron

bis(cyclopenta-1,3-diene);[5-[5-[(E)-3-[6-(cyclopenta-1,3-diene-1-carbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;N-[6-[[(E)-3-[1-[5-(hydroxymethyl)-4-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexyl]cyclopenta-1,3-diene-1-carboxamide;iron (PubChem CID 160859778) has the molecular formula C62H84Fe2N8O16P- and a molecular weight of 1340.06 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);[5-[5-[(E)-3-[6-(cyclopenta-1,3-diene-1-carbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;N-[6-[[(E)-3-[1-[5-(hydroxymethyl)-4-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexyl]cyclopenta-1,3-diene-1-carboxamide;iron.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);[5-[5-[(E)-3-[6-(cyclopenta-1,3-diene-1-carbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;N-[6-[[(E)-3-[1-[5-(hydroxymethyl)-4-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexyl]cyclopenta-1,3-diene-1-carboxamide;iron
PubChem CID160859778
Molecular FormulaC62H84Fe2N8O16P-
Molecular Weight1340.06 g/mol
Exact Mass1339.44
IUPAC Namebis(cyclopenta-1,3-diene);[5-[5-[(E)-3-[6-(cyclopenta-1,3-diene-1-carbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;N-[6-[[(E)-3-[1-[5-(hydroxymethyl)-4-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexyl]cyclopenta-1,3-diene-1-carboxamide;iron
SMILESC1=CCC=C1.C1=CCC=C1.CC(C)C1CC(n2cc(/C=C/C(=O)NCCCCCCNC(=O)C3=CC=CC3)c(=O)[nH]c2=O)OC1CO.COP(=O)([O-])OC1CC(n2cc(/C=C/C(=O)NCCCCCCNC(=O)C3=CC=CC3)c(=O)[nH]c2=O)OC1CO.[Fe].[Fe]
InChIInChI=1S/C27H38N4O6.C25H35N4O10P.2C5H6.2Fe/c1-18(2)21-15-24(37-22(21)17-32)31-16-20(26(35)30-27(31)36)11-12-23(33)28-13-7-3-4-8-14-29-25(34)19-9-5-6-10-19;1-37-40(35,36)39-19-14-22(38-20(19)16-30)29-15-18(24(33)28-25(29)34)10-11-21(31)26-12-6-2-3-7-13-27-23(32)17-8-4-5-9-17;2*1-2-4-5-3-1;;/h5-6,9,11-12,16,18,21-22,24,32H,3-4,7-8,10,13-15,17H2,1-2H3,(H,28,33)(H,29,34)(H,30,35,36);4-5,8,10-11,15,19-20,22,30H,2-3,6-7,9,12-14,16H2,1H3,(H,26,31)(H,27,32)(H,35,36)(H,28,33,34);2*1-4H,5H2;;/p-1/b12-11+;11-10+;;;;
InChIKeySKIGMRLKWDRTDA-GECRCYEWSA-M
XLogP4.79
TPSA343.63 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.06
LogP ≤ 54.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis(cyclopenta-1,3-diene);[5-[5-[(E)-3-[6-(cyclopenta-1,3-diene-1-carbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;N-[6-[[(E)-3-[1-[5-(hydroxymethyl)-4-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexyl]cyclopenta-1,3-diene-1-carboxamide;iron with MolForge

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Related Compounds

cyclopentane;[5-[5-[(E)-3-[6-(cyclopentanecarbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;iron
CID 162294503
(E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
CID 140963987
(E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
CID 58271323
[(2R,5R)-5-[5-[(E)-3-(2-aminoethylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
CID 88946939
[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-oxo-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 159259314
(E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide
CID 87172321
[5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl pentyl phosphate
CID 163990096
[5-[5-[(E)-3-[2-[bis[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-ethyloxolan-3-yl] methyl hydrogen phosphate
CID 59274358
[5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 90963199
13-[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxytridecyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 102303042
4-[6-[3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 90753095
3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 91043014

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);[5-[5-[(E)-3-[6-(cyclopenta-1,3-diene-1-carbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;N-[6-[[(E)-3-[1-[5-(hydroxymethyl)-4-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexyl]cyclopenta-1,3-diene-1-carboxamide;iron?
The IUPAC name of bis(cyclopenta-1,3-diene);[5-[5-[(E)-3-[6-(cyclopenta-1,3-diene-1-carbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;N-[6-[[(E)-3-[1-[5-(hydroxymethyl)-4-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexyl]cyclopenta-1,3-diene-1-carboxamide;iron (CID 160859778) is bis(cyclopenta-1,3-diene);[5-[5-[(E)-3-[6-(cyclopenta-1,3-diene-1-carbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;N-[6-[[(E)-3-[1-[5-(hydroxymethyl)-4-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexyl]cyclopenta-1,3-diene-1-carboxamide;iron.
What is the SMILES notation for bis(cyclopenta-1,3-diene);[5-[5-[(E)-3-[6-(cyclopenta-1,3-diene-1-carbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;N-[6-[[(E)-3-[1-[5-(hydroxymethyl)-4-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexyl]cyclopenta-1,3-diene-1-carboxamide;iron?
The canonical SMILES for bis(cyclopenta-1,3-diene);[5-[5-[(E)-3-[6-(cyclopenta-1,3-diene-1-carbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;N-[6-[[(E)-3-[1-[5-(hydroxymethyl)-4-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexyl]cyclopenta-1,3-diene-1-carboxamide;iron is C1=CCC=C1.C1=CCC=C1.CC(C)C1CC(n2cc(/C=C/C(=O)NCCCCCCNC(=O)C3=CC=CC3)c(=O)[nH]c2=O)OC1CO.COP(=O)([O-])OC1CC(n2cc(/C=C/C(=O)NCCCCCCNC(=O)C3=CC=CC3)c(=O)[nH]c2=O)OC1CO.[Fe].[Fe].
What is the InChIKey of bis(cyclopenta-1,3-diene);[5-[5-[(E)-3-[6-(cyclopenta-1,3-diene-1-carbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;N-[6-[[(E)-3-[1-[5-(hydroxymethyl)-4-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexyl]cyclopenta-1,3-diene-1-carboxamide;iron?
The InChIKey is SKIGMRLKWDRTDA-GECRCYEWSA-M. The full InChI is InChI=1S/C27H38N4O6.C25H35N4O10P.2C5H6.2Fe/c1-18(2)21-15-24(37-22(21)17-32)31-16-20(26(35)30-27(31)36)11-12-23(33)28-13-7-3-4-8-14-29-25(34)19-9-5-6-10-19;1-37-40(35,36)39-19-14-22(38-20(19)16-30)29-15-18(24(33)28-25(29)34)10-11-21(31)26-12-6-2-3-7-13-27-23(32)17-8-4-5-9-17;2*1-2-4-5-3-1;;/h5-6,9,11-12,16,18,21-22,24,32H,3-4,7-8,10,13-15,17H2,1-2H3,(H,28,33)(H,29,34)(H,30,35,36);4-5,8,10-11,15,19-20,22,30H,2-3,6-7,9,12-14,16H2,1H3,(H,26,31)(H,27,32)(H,35,36)(H,28,33,34);2*1-4H,5H2;;/p-1/b12-11+;11-10+;;;;.
What are the key properties of bis(cyclopenta-1,3-diene);[5-[5-[(E)-3-[6-(cyclopenta-1,3-diene-1-carbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;N-[6-[[(E)-3-[1-[5-(hydroxymethyl)-4-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexyl]cyclopenta-1,3-diene-1-carboxamide;iron?
bis(cyclopenta-1,3-diene);[5-[5-[(E)-3-[6-(cyclopenta-1,3-diene-1-carbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;N-[6-[[(E)-3-[1-[5-(hydroxymethyl)-4-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexyl]cyclopenta-1,3-diene-1-carboxamide;iron has a molecular weight of 1340.06 g/mol, XLogP of 4.79, 28 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);[5-[5-[(E)-3-[6-(cyclopenta-1,3-diene-1-carbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;N-[6-[[(E)-3-[1-[5-(hydroxymethyl)-4-propan-2-yloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexyl]cyclopenta-1,3-diene-1-carboxamide;iron is sourced from PubChem (CID 160859778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).