(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(7R)-7-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxooctyl]prop-2-enamide;methane

C50H82N5O7P — CID 157139085

IUPAC(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(7R)-7-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxooctyl]prop-2-enamide;methane
SMILESC.CC[C@H]1O[C@@H](n2cc(/C=C/C(=O)NCCCC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6CCCC[C@]6(C)[C@H]5CC[C@]34C)c(=O)[nH]c2=O)CC1OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C49H78N5O7P.CH4/c1-9-42-43(61-62(59-29-13-27-50)54(32(2)3)33(4)5)30-45(60-42)53-31-35(46(57)52-47(53)58)17-23-44(56)51-28-12-15-37(55)19-16-34(6)39-21-22-40-38-20-18-36-14-10-11-25-48(36,7)41(38)24-26-49(39,40)8;/h17,23,31-34,36,38-43,45H,9-16,18-22,24-26,28-30H2,1-8H3,(H,51,56)(H,52,57,58);1H4/b23-17+;/t34-,36+,38+,39-,40+,41+,42-,43?,45-,48+,49-,62?;/m1./s1
InChIKeyAJZAWBJWZHWAGQ-BOBNRFPYSA-N
MW896.21 g/mol
LogP10.48
Rot. Bonds20

About (E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(7R)-7-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxooctyl]prop-2-enamide;methane

(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(7R)-7-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxooctyl]prop-2-enamide;methane (PubChem CID 157139085) has the molecular formula C50H82N5O7P and a molecular weight of 896.21 g/mol. Its IUPAC name is (E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(7R)-7-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxooctyl]prop-2-enamide;methane.

Molecular Properties

Compound Name(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(7R)-7-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxooctyl]prop-2-enamide;methane
PubChem CID157139085
Molecular FormulaC50H82N5O7P
Molecular Weight896.21 g/mol
Exact Mass895.60
IUPAC Name(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(7R)-7-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxooctyl]prop-2-enamide;methane
SMILESC.CC[C@H]1O[C@@H](n2cc(/C=C/C(=O)NCCCC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6CCCC[C@]6(C)[C@H]5CC[C@]34C)c(=O)[nH]c2=O)CC1OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C49H78N5O7P.CH4/c1-9-42-43(61-62(59-29-13-27-50)54(32(2)3)33(4)5)30-45(60-42)53-31-35(46(57)52-47(53)58)17-23-44(56)51-28-12-15-37(55)19-16-34(6)39-21-22-40-38-20-18-36-14-10-11-25-48(36,7)41(38)24-26-49(39,40)8;/h17,23,31-34,36,38-43,45H,9-16,18-22,24-26,28-30H2,1-8H3,(H,51,56)(H,52,57,58);1H4/b23-17+;/t34-,36+,38+,39-,40+,41+,42-,43?,45-,48+,49-,62?;/m1./s1
InChIKeyAJZAWBJWZHWAGQ-BOBNRFPYSA-N
XLogP10.48
TPSA155.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.21
LogP ≤ 510.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(7R)-7-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxooctyl]prop-2-enamide;methane with MolForge

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Related Compounds

(E)-3-[1-[(2R,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(5S)-5-[4-(2-methylpropyl)phenyl]-4-oxohexyl]prop-2-enamide;[(3R,5R)-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]-5-ethylpyrrolidin-3-yl] 4-oxohexanoate;3-[[(3R,5R)-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]-5-ethylpyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;[(2R,5R)-2-ethyl-5-[5-[(E)-3-[[(5S)-5-[4-(2-methylpropyl)phenyl]-4-oxohexyl]amino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 172947132
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-[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-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 121290959
3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione
CID 158211513
3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine
CID 91377849
(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]tricosan-5-one
CID 141065784
3-[[(3R,5R)-1-[10-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-8-oxodecanoyl]-5-(tritiomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 165050962
(7R)-7-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]octan-4-one
CID 141065760
S-[2-[2-[[di(propan-2-yl)amino]-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxyethoxy]ethyl] propanethioate
CID 91397501
9H-fluoren-9-ylmethyl 8-[[(E)-3-[1-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]octanoate
CID 159398588
methyl 4-[[(4R)-4-[(5S,8R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoate
CID 177226286

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(7R)-7-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxooctyl]prop-2-enamide;methane?
The IUPAC name of (E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(7R)-7-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxooctyl]prop-2-enamide;methane (CID 157139085) is (E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(7R)-7-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxooctyl]prop-2-enamide;methane.
What is the SMILES notation for (E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(7R)-7-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxooctyl]prop-2-enamide;methane?
The canonical SMILES for (E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(7R)-7-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxooctyl]prop-2-enamide;methane is C.CC[C@H]1O[C@@H](n2cc(/C=C/C(=O)NCCCC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6CCCC[C@]6(C)[C@H]5CC[C@]34C)c(=O)[nH]c2=O)CC1OP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of (E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(7R)-7-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxooctyl]prop-2-enamide;methane?
The InChIKey is AJZAWBJWZHWAGQ-BOBNRFPYSA-N. The full InChI is InChI=1S/C49H78N5O7P.CH4/c1-9-42-43(61-62(59-29-13-27-50)54(32(2)3)33(4)5)30-45(60-42)53-31-35(46(57)52-47(53)58)17-23-44(56)51-28-12-15-37(55)19-16-34(6)39-21-22-40-38-20-18-36-14-10-11-25-48(36,7)41(38)24-26-49(39,40)8;/h17,23,31-34,36,38-43,45H,9-16,18-22,24-26,28-30H2,1-8H3,(H,51,56)(H,52,57,58);1H4/b23-17+;/t34-,36+,38+,39-,40+,41+,42-,43?,45-,48+,49-,62?;/m1./s1.
What are the key properties of (E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(7R)-7-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxooctyl]prop-2-enamide;methane?
(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(7R)-7-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxooctyl]prop-2-enamide;methane has a molecular weight of 896.21 g/mol, XLogP of 10.48, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(7R)-7-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxooctyl]prop-2-enamide;methane is sourced from PubChem (CID 157139085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).