N-[1-[4-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]-5-methoxy-2-nitrophenyl]ethyl]-11-[[(4-methoxyphenyl)-diphenylmethyl]amino]undecanamide

C53H74N5O8P — CID 16724910

IUPACN-[1-[4-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]-5-methoxy-2-nitrophenyl]ethyl]-11-[[(4-methoxyphenyl)-diphenylmethyl]amino]undecanamide
SMILESCOc1ccc(C(NCCCCCCCCCCC(=O)NC(C)c2cc(OC)c(OCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc2[N+](=O)[O-])(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C53H74N5O8P/c1-41(2)57(42(3)4)67(66-38-24-34-54)65-37-23-22-36-64-51-40-49(58(60)61)48(39-50(51)63-7)43(5)56-52(59)29-20-12-10-8-9-11-13-21-35-55-53(44-25-16-14-17-26-44,45-27-18-15-19-28-45)46-30-32-47(62-6)33-31-46/h14-19,25-28,30-33,39-43,55H,8-13,20-24,29,35-38H2,1-7H3,(H,56,59)
InChIKeyBKRKZUVBZVJZPF-UHFFFAOYSA-N
MW940.18 g/mol
LogP12.33
Rot. Bonds33

About N-[1-[4-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]-5-methoxy-2-nitrophenyl]ethyl]-11-[[(4-methoxyphenyl)-diphenylmethyl]amino]undecanamide

N-[1-[4-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]-5-methoxy-2-nitrophenyl]ethyl]-11-[[(4-methoxyphenyl)-diphenylmethyl]amino]undecanamide (PubChem CID 16724910) has the molecular formula C53H74N5O8P and a molecular weight of 940.18 g/mol. Its IUPAC name is N-[1-[4-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]-5-methoxy-2-nitrophenyl]ethyl]-11-[[(4-methoxyphenyl)-diphenylmethyl]amino]undecanamide.

Molecular Properties

Compound NameN-[1-[4-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]-5-methoxy-2-nitrophenyl]ethyl]-11-[[(4-methoxyphenyl)-diphenylmethyl]amino]undecanamide
PubChem CID16724910
Molecular FormulaC53H74N5O8P
Molecular Weight940.18 g/mol
Exact Mass939.53
IUPAC NameN-[1-[4-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]-5-methoxy-2-nitrophenyl]ethyl]-11-[[(4-methoxyphenyl)-diphenylmethyl]amino]undecanamide
SMILESCOc1ccc(C(NCCCCCCCCCCC(=O)NC(C)c2cc(OC)c(OCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc2[N+](=O)[O-])(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C53H74N5O8P/c1-41(2)57(42(3)4)67(66-38-24-34-54)65-37-23-22-36-64-51-40-49(58(60)61)48(39-50(51)63-7)43(5)56-52(59)29-20-12-10-8-9-11-13-21-35-55-53(44-25-16-14-17-26-44,45-27-18-15-19-28-45)46-30-32-47(62-6)33-31-46/h14-19,25-28,30-33,39-43,55H,8-13,20-24,29,35-38H2,1-7H3,(H,56,59)
InChIKeyBKRKZUVBZVJZPF-UHFFFAOYSA-N
XLogP12.33
TPSA157.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.18
LogP ≤ 512.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile
CID 15451528
N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-6-(methylamino)hexanamide
CID 174267875
3-[1-[5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-nitrophenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 172625442
3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-(2,4-dinitroanilino)hexanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 176832237
3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-nitrophenyl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 67087915
3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10303642
[4-[bis(4-methoxyphenyl)-phenylmethoxy]-1,1-bis(4-chlorophenyl)butyl] N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]carbamate
CID 59510431
3-[2-[5-[(E)-2-[7-[(E)-2-[3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-4-nitrophenyl]ethenyl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]ethenyl]-2-nitrophenyl]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 175841392
6-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-2-N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-9,10-dioxoanthracene-2,6-disulfonamide
CID 102325768
N-[3-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoro-N-propylacetamide;N-[3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoro-N-propylacetamide
CID 161479606
N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]cyclohexyl]-8,8,8-trifluoro-7-oxooctanamide
CID 10909082
3-[[di(propan-2-yl)amino]-dihydroxy-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexyl]-λ5-phosphanyl]propanenitrile
CID 66955379

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]-5-methoxy-2-nitrophenyl]ethyl]-11-[[(4-methoxyphenyl)-diphenylmethyl]amino]undecanamide?
The IUPAC name of N-[1-[4-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]-5-methoxy-2-nitrophenyl]ethyl]-11-[[(4-methoxyphenyl)-diphenylmethyl]amino]undecanamide (CID 16724910) is N-[1-[4-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]-5-methoxy-2-nitrophenyl]ethyl]-11-[[(4-methoxyphenyl)-diphenylmethyl]amino]undecanamide.
What is the SMILES notation for N-[1-[4-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]-5-methoxy-2-nitrophenyl]ethyl]-11-[[(4-methoxyphenyl)-diphenylmethyl]amino]undecanamide?
The canonical SMILES for N-[1-[4-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]-5-methoxy-2-nitrophenyl]ethyl]-11-[[(4-methoxyphenyl)-diphenylmethyl]amino]undecanamide is COc1ccc(C(NCCCCCCCCCCC(=O)NC(C)c2cc(OC)c(OCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc2[N+](=O)[O-])(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[1-[4-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]-5-methoxy-2-nitrophenyl]ethyl]-11-[[(4-methoxyphenyl)-diphenylmethyl]amino]undecanamide?
The InChIKey is BKRKZUVBZVJZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H74N5O8P/c1-41(2)57(42(3)4)67(66-38-24-34-54)65-37-23-22-36-64-51-40-49(58(60)61)48(39-50(51)63-7)43(5)56-52(59)29-20-12-10-8-9-11-13-21-35-55-53(44-25-16-14-17-26-44,45-27-18-15-19-28-45)46-30-32-47(62-6)33-31-46/h14-19,25-28,30-33,39-43,55H,8-13,20-24,29,35-38H2,1-7H3,(H,56,59).
What are the key properties of N-[1-[4-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]-5-methoxy-2-nitrophenyl]ethyl]-11-[[(4-methoxyphenyl)-diphenylmethyl]amino]undecanamide?
N-[1-[4-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]-5-methoxy-2-nitrophenyl]ethyl]-11-[[(4-methoxyphenyl)-diphenylmethyl]amino]undecanamide has a molecular weight of 940.18 g/mol, XLogP of 12.33, 33 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]-5-methoxy-2-nitrophenyl]ethyl]-11-[[(4-methoxyphenyl)-diphenylmethyl]amino]undecanamide is sourced from PubChem (CID 16724910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).