N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]acetamide;(E)-3-[1-[5-[[deuterio(tritio)methoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide;[6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

C77H108F3N9O18P2 — CID 160753577

IUPACN-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]acetamide;(E)-3-[1-[5-[[deuterio(tritio)methoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide;[6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
SMILESCC(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C.CC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2ccccc21.[2H]C([3H])OCC1OC(n2cc(/C=C/C(=O)NCCCCCCNC(=O)C(F)(F)F)c(=O)[nH]c2=O)CC1OP(OCC[N+]#[C-])N(C(C)C)C(C)C
InChIInChI=1S/C30H46F3N6O8P.C30H28O7.C17H34N3O3P/c1-20(2)39(21(3)4)48(45-16-15-34-5)47-23-17-26(46-24(23)19-44-6)38-18-22(27(41)37-29(38)43)11-12-25(40)35-13-9-7-8-10-14-36-28(42)30(31,32)33;1-28(2,3)26(32)34-17-11-13-21-23(15-17)36-24-16-18(35-27(33)29(4,5)6)12-14-22(24)30(21)20-10-8-7-9-19(20)25(31)37-30;1-15(2)20(16(3)4)24(23-14-10-11-18)22-13-9-7-6-8-12-19-17(5)21/h11-12,18,20-21,23-24,26H,7-10,13-17,19H2,1-4,6H3,(H,35,40)(H,36,42)(H,37,41,43);7-16H,1-6H3;15-16H,6-10,12-14H2,1-5H3,(H,19,21)/b12-11+;;/i6TD;;
InChIKeyRXDGQGUAWBGQGH-MZEHNCNJSA-N
MW1569.71 g/mol
LogP13.64
Rot. Bonds37

About N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]acetamide;(E)-3-[1-[5-[[deuterio(tritio)methoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide;[6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]acetamide;(E)-3-[1-[5-[[deuterio(tritio)methoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide;[6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (PubChem CID 160753577) has the molecular formula C77H108F3N9O18P2 and a molecular weight of 1569.71 g/mol. Its IUPAC name is N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]acetamide;(E)-3-[1-[5-[[deuterio(tritio)methoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide;[6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound NameN-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]acetamide;(E)-3-[1-[5-[[deuterio(tritio)methoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide;[6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
PubChem CID160753577
Molecular FormulaC77H108F3N9O18P2
Molecular Weight1569.71 g/mol
Exact Mass1568.74
IUPAC NameN-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]acetamide;(E)-3-[1-[5-[[deuterio(tritio)methoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide;[6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
SMILESCC(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C.CC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2ccccc21.[2H]C([3H])OCC1OC(n2cc(/C=C/C(=O)NCCCCCCNC(=O)C(F)(F)F)c(=O)[nH]c2=O)CC1OP(OCC[N+]#[C-])N(C(C)C)C(C)C
InChIInChI=1S/C30H46F3N6O8P.C30H28O7.C17H34N3O3P/c1-20(2)39(21(3)4)48(45-16-15-34-5)47-23-17-26(46-24(23)19-44-6)38-18-22(27(41)37-29(38)43)11-12-25(40)35-13-9-7-8-10-14-36-28(42)30(31,32)33;1-28(2,3)26(32)34-17-11-13-21-23(15-17)36-24-16-18(35-27(33)29(4,5)6)12-14-22(24)30(21)20-10-8-7-9-19(20)25(31)37-30;1-15(2)20(16(3)4)24(23-14-10-11-18)22-13-9-7-6-8-12-19-17(5)21/h11-12,18,20-21,23-24,26H,7-10,13-17,19H2,1-4,6H3,(H,35,40)(H,36,42)(H,37,41,43);7-16H,1-6H3;15-16H,6-10,12-14H2,1-5H3,(H,19,21)/b12-11+;;/i6TD;;
InChIKeyRXDGQGUAWBGQGH-MZEHNCNJSA-N
XLogP13.64
TPSA320.30 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds37
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001569.71
LogP ≤ 513.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]acetamide;(E)-3-[1-[5-[[deuterio(tritio)methoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide;[6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[6-[6-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 155885754
3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 131874224
[6'-(2,2-dimethylpropanoyloxy)-6-[6-[[(E)-3-[1-[4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxy-5-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 170258807
[(2R,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2,4-dioxo-5-[8-[(2,2,2-trifluoroacetyl)amino]oct-1-ynyl]pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 10557016
(E)-N-[13-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,13-dioxotridecyl]-3-[1-[(2R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
CID 157412242
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyrimidine-5-carboxamide
CID 11636528
3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;[5-[[6-[4-(deuteriomethyl)-4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;tritiooxymethane
CID 160514610
CID 102089075
CID 102089075
N-[6-[[(E)-3-[1-[(2R,4R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexyl]-6-(14-methyl-3-oxa-24-aza-7-azoniaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),7(15),8,10,12,16,19-octaen-14-yl)hexanamide
CID 177084630
[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 10818709
N-[6-[[(E)-3-[1-[(2R,4R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexyl]-5-(14,14-dimethyl-3-oxa-24-aza-7-azoniaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),7(15),8,10,12,16,19-octaen-12-yl)pentanamide
CID 177084629
N-[7'-acetamido-9'-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-9'-methyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl]-2,2,2-trifluoroacetamide
CID 58058072

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]acetamide;(E)-3-[1-[5-[[deuterio(tritio)methoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide;[6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The IUPAC name of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]acetamide;(E)-3-[1-[5-[[deuterio(tritio)methoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide;[6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (CID 160753577) is N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]acetamide;(E)-3-[1-[5-[[deuterio(tritio)methoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide;[6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]acetamide;(E)-3-[1-[5-[[deuterio(tritio)methoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide;[6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The canonical SMILES for N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]acetamide;(E)-3-[1-[5-[[deuterio(tritio)methoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide;[6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is CC(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C.CC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2ccccc21.[2H]C([3H])OCC1OC(n2cc(/C=C/C(=O)NCCCCCCNC(=O)C(F)(F)F)c(=O)[nH]c2=O)CC1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.
What is the InChIKey of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]acetamide;(E)-3-[1-[5-[[deuterio(tritio)methoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide;[6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The InChIKey is RXDGQGUAWBGQGH-MZEHNCNJSA-N. The full InChI is InChI=1S/C30H46F3N6O8P.C30H28O7.C17H34N3O3P/c1-20(2)39(21(3)4)48(45-16-15-34-5)47-23-17-26(46-24(23)19-44-6)38-18-22(27(41)37-29(38)43)11-12-25(40)35-13-9-7-8-10-14-36-28(42)30(31,32)33;1-28(2,3)26(32)34-17-11-13-21-23(15-17)36-24-16-18(35-27(33)29(4,5)6)12-14-22(24)30(21)20-10-8-7-9-19(20)25(31)37-30;1-15(2)20(16(3)4)24(23-14-10-11-18)22-13-9-7-6-8-12-19-17(5)21/h11-12,18,20-21,23-24,26H,7-10,13-17,19H2,1-4,6H3,(H,35,40)(H,36,42)(H,37,41,43);7-16H,1-6H3;15-16H,6-10,12-14H2,1-5H3,(H,19,21)/b12-11+;;/i6TD;;.
What are the key properties of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]acetamide;(E)-3-[1-[5-[[deuterio(tritio)methoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide;[6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]acetamide;(E)-3-[1-[5-[[deuterio(tritio)methoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide;[6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate has a molecular weight of 1569.71 g/mol, XLogP of 13.64, 37 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]acetamide;(E)-3-[1-[5-[[deuterio(tritio)methoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide;[6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 160753577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).