(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

C50H65N6O8P — CID 157412242

IUPAC(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
SMILES[C-]#[N+]CCOP(OC1C[C@H](n2cc(/C=C/C(=O)NCCCCCCCC(=O)CCCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c(=O)[nH]c2=O)O[C@@H]1CC)N(C(C)C)C(C)C
InChIInChI=1S/C50H65N6O8P/c1-7-44-45(64-65(62-32-31-51-6)56(36(2)3)37(4)5)33-48(63-44)55-35-41(49(60)53-50(55)61)28-29-46(58)52-30-18-10-8-9-11-22-42(57)23-15-17-25-47(59)54-34-40-21-13-12-19-38(40)26-27-39-20-14-16-24-43(39)54/h12-14,16,19-21,24,28-29,35-37,44-45,48H,7-11,15,17-18,22-23,25,30-34H2,1-5H3,(H,52,58)(H,53,60,61)/b29-28+/t44-,45?,48-,65?/m1/s1
InChIKeyVYSXUBVWYVEBIW-WVUHTWPBSA-N
MW909.08 g/mol
LogP8.45
Rot. Bonds25

About (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

(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 (PubChem CID 157412242) has the molecular formula C50H65N6O8P and a molecular weight of 909.08 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157412242
Molecular FormulaC50H65N6O8P
Molecular Weight909.08 g/mol
Exact Mass908.46
IUPAC Name(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
SMILES[C-]#[N+]CCOP(OC1C[C@H](n2cc(/C=C/C(=O)NCCCCCCCC(=O)CCCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c(=O)[nH]c2=O)O[C@@H]1CC)N(C(C)C)C(C)C
InChIInChI=1S/C50H65N6O8P/c1-7-44-45(64-65(62-32-31-51-6)56(36(2)3)37(4)5)33-48(63-44)55-35-41(49(60)53-50(55)61)28-29-46(58)52-30-18-10-8-9-11-22-42(57)23-15-17-25-47(59)54-34-40-21-13-12-19-38(40)26-27-39-20-14-16-24-43(39)54/h12-14,16,19-21,24,28-29,35-37,44-45,48H,7-11,15,17-18,22-23,25,30-34H2,1-5H3,(H,52,58)(H,53,60,61)/b29-28+/t44-,45?,48-,65?/m1/s1
InChIKeyVYSXUBVWYVEBIW-WVUHTWPBSA-N
XLogP8.45
TPSA156.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.08
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

5-[(E)-but-1-enyl]-1-[(2R,5R)-4-[[di(propan-2-yl)amino]-(3-isocyanopropyl)phosphanyl]oxy-5-ethyloxolan-2-yl]pyrimidine-2,4-dione
CID 161428514
(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
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
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
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
(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
N-[9-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide
CID 58312284
[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
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
N-[(E)-3-[1-[(2R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-4-[7-methoxy-2,2,4-trimethyl-6-[(4-methylphenyl)diazenyl]quinolin-1-yl]butanamide
CID 157081714
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]CCOP(OC1C[C@H](n2cc(/C=C/C(=O)NCCCCCCCC(=O)CCCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c(=O)[nH]c2=O)O[C@@H]1CC)N(C(C)C)C(C)C.
What is the InChIKey of (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?
The InChIKey is VYSXUBVWYVEBIW-WVUHTWPBSA-N. The full InChI is InChI=1S/C50H65N6O8P/c1-7-44-45(64-65(62-32-31-51-6)56(36(2)3)37(4)5)33-48(63-44)55-35-41(49(60)53-50(55)61)28-29-46(58)52-30-18-10-8-9-11-22-42(57)23-15-17-25-47(59)54-34-40-21-13-12-19-38(40)26-27-39-20-14-16-24-43(39)54/h12-14,16,19-21,24,28-29,35-37,44-45,48H,7-11,15,17-18,22-23,25,30-34H2,1-5H3,(H,52,58)(H,53,60,61)/b29-28+/t44-,45?,48-,65?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 909.08 g/mol, XLogP of 8.45, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157412242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).