carbanide;cyclopentane;3-[[(2R,3S,5S)-4-(4-cyclopentylbutoxy)-2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;iron(2+)

C31H59FeN2O5P — CID 162297445

IUPACcarbanide;cyclopentane;3-[[(2R,3S,5S)-4-(4-cyclopentylbutoxy)-2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;iron(2+)
SMILESCOC[C@H]1O[C@@H](C)C(OCCCCC2CCCC2)[C@H]1OP(OCCC#N)N(C(C)C)C(C)C.[CH-]1CCCC1.[CH3-].[Fe+2]
InChIInChI=1S/C25H47N2O5P.C5H9.CH3.Fe/c1-19(2)27(20(3)4)33(30-17-11-15-26)32-25-23(18-28-6)31-21(5)24(25)29-16-10-9-14-22-12-7-8-13-22;1-2-4-5-3-1;;/h19-25H,7-14,16-18H2,1-6H3;1H,2-5H2;1H3;/q;2*-1;+2/t21-,23+,24?,25-,33?;;;/m0.../s1
InChIKeyNXEICCBFKVPZKJ-DKTDGDHQSA-N
MW626.64 g/mol
LogP8.04
Rot. Bonds16

About carbanide;cyclopentane;3-[[(2R,3S,5S)-4-(4-cyclopentylbutoxy)-2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;iron(2+)

carbanide;cyclopentane;3-[[(2R,3S,5S)-4-(4-cyclopentylbutoxy)-2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;iron(2+) (PubChem CID 162297445) has the molecular formula C31H59FeN2O5P and a molecular weight of 626.64 g/mol. Its IUPAC name is carbanide;cyclopentane;3-[[(2R,3S,5S)-4-(4-cyclopentylbutoxy)-2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;iron(2+).

Molecular Properties

Compound Namecarbanide;cyclopentane;3-[[(2R,3S,5S)-4-(4-cyclopentylbutoxy)-2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;iron(2+)
PubChem CID162297445
Molecular FormulaC31H59FeN2O5P
Molecular Weight626.64 g/mol
Exact Mass626.35
IUPAC Namecarbanide;cyclopentane;3-[[(2R,3S,5S)-4-(4-cyclopentylbutoxy)-2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;iron(2+)
SMILESCOC[C@H]1O[C@@H](C)C(OCCCCC2CCCC2)[C@H]1OP(OCCC#N)N(C(C)C)C(C)C.[CH-]1CCCC1.[CH3-].[Fe+2]
InChIInChI=1S/C25H47N2O5P.C5H9.CH3.Fe/c1-19(2)27(20(3)4)33(30-17-11-15-26)32-25-23(18-28-6)31-21(5)24(25)29-16-10-9-14-22-12-7-8-13-22;1-2-4-5-3-1;;/h19-25H,7-14,16-18H2,1-6H3;1H,2-5H2;1H3;/q;2*-1;+2/t21-,23+,24?,25-,33?;;;/m0.../s1
InChIKeyNXEICCBFKVPZKJ-DKTDGDHQSA-N
XLogP8.04
TPSA73.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.64
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 58590317
3-[[di(propan-2-yl)amino]-[(2R,3S)-2-[[3-methoxypropyl-[(2R,3S)-2-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 134368413
3-[[di(propan-2-yl)amino]-[(2R,4S,5R)-2-(methoxymethyl)-4-methyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 58689689
carbanide;bis(cyclopentane);bis(cyclopentane);3-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxypropanenitrile;ethane;ethylazanide;bis(iron(2+));tungsten(2+);vanadium;vanadium(2+)
CID 162282835
[3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate
CID 58664507
3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile
CID 102030990
[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-3-yl] acetate
CID 23562405
CID 158529126
CID 158529126
3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile
CID 164565439
3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methyldithian-4-yl]oxyphosphanyl]oxypropanenitrile
CID 160872825
[(3R)-5-acetamido-3,4-diacetyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]oxan-2-yl]methyl acetate
CID 142588185
3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 85448574

Frequently Asked Questions

What is the IUPAC name of carbanide;cyclopentane;3-[[(2R,3S,5S)-4-(4-cyclopentylbutoxy)-2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;iron(2+)?
The IUPAC name of carbanide;cyclopentane;3-[[(2R,3S,5S)-4-(4-cyclopentylbutoxy)-2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;iron(2+) (CID 162297445) is carbanide;cyclopentane;3-[[(2R,3S,5S)-4-(4-cyclopentylbutoxy)-2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;iron(2+).
What is the SMILES notation for carbanide;cyclopentane;3-[[(2R,3S,5S)-4-(4-cyclopentylbutoxy)-2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;iron(2+)?
The canonical SMILES for carbanide;cyclopentane;3-[[(2R,3S,5S)-4-(4-cyclopentylbutoxy)-2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;iron(2+) is COC[C@H]1O[C@@H](C)C(OCCCCC2CCCC2)[C@H]1OP(OCCC#N)N(C(C)C)C(C)C.[CH-]1CCCC1.[CH3-].[Fe+2].
What is the InChIKey of carbanide;cyclopentane;3-[[(2R,3S,5S)-4-(4-cyclopentylbutoxy)-2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;iron(2+)?
The InChIKey is NXEICCBFKVPZKJ-DKTDGDHQSA-N. The full InChI is InChI=1S/C25H47N2O5P.C5H9.CH3.Fe/c1-19(2)27(20(3)4)33(30-17-11-15-26)32-25-23(18-28-6)31-21(5)24(25)29-16-10-9-14-22-12-7-8-13-22;1-2-4-5-3-1;;/h19-25H,7-14,16-18H2,1-6H3;1H,2-5H2;1H3;/q;2*-1;+2/t21-,23+,24?,25-,33?;;;/m0.../s1.
What are the key properties of carbanide;cyclopentane;3-[[(2R,3S,5S)-4-(4-cyclopentylbutoxy)-2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;iron(2+)?
carbanide;cyclopentane;3-[[(2R,3S,5S)-4-(4-cyclopentylbutoxy)-2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;iron(2+) has a molecular weight of 626.64 g/mol, XLogP of 8.04, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopentane;3-[[(2R,3S,5S)-4-(4-cyclopentylbutoxy)-2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;iron(2+) is sourced from PubChem (CID 162297445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).