[(3R)-1-[[4-diphenoxyphosphoryloxy-1-oxo-1-[5-[1-[[(3R)-3-phenylmethoxytetradecanoyl]amino]hept-6-enylamino]pentoxy]butan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate

C75H122N3O11P — CID 142656141

IUPAC[(3R)-1-[[4-diphenoxyphosphoryloxy-1-oxo-1-[5-[1-[[(3R)-3-phenylmethoxytetradecanoyl]amino]hept-6-enylamino]pentoxy]butan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
SMILESC=CCCCCC(NCCCCCOC(=O)C(CCOP(=O)(Oc1ccccc1)Oc1ccccc1)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)C[C@@H](CCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C75H122N3O11P/c1-5-9-13-17-20-23-26-29-38-54-68(85-64-65-48-36-32-37-49-65)62-73(80)78-71(56-44-16-12-8-4)76-59-46-35-47-60-84-75(82)70(58-61-86-90(83,88-66-50-40-33-41-51-66)89-67-52-42-34-43-53-67)77-72(79)63-69(55-39-30-27-24-21-18-14-10-6-2)87-74(81)57-45-31-28-25-22-19-15-11-7-3/h8,32-34,36-37,40-43,48-53,68-71,76H,4-7,9-31,35,38-39,44-47,54-64H2,1-3H3,(H,77,79)(H,78,80)/t68-,69-,70?,71?/m1/s1
InChIKeyUSIAAAKHWOPWEY-BKIFTFCWSA-N
MW1272.78 g/mol
LogP19.68
Rot. Bonds61

About [(3R)-1-[[4-diphenoxyphosphoryloxy-1-oxo-1-[5-[1-[[(3R)-3-phenylmethoxytetradecanoyl]amino]hept-6-enylamino]pentoxy]butan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate

[(3R)-1-[[4-diphenoxyphosphoryloxy-1-oxo-1-[5-[1-[[(3R)-3-phenylmethoxytetradecanoyl]amino]hept-6-enylamino]pentoxy]butan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate (PubChem CID 142656141) has the molecular formula C75H122N3O11P and a molecular weight of 1272.78 g/mol. Its IUPAC name is [(3R)-1-[[4-diphenoxyphosphoryloxy-1-oxo-1-[5-[1-[[(3R)-3-phenylmethoxytetradecanoyl]amino]hept-6-enylamino]pentoxy]butan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate.

Molecular Properties

Compound Name[(3R)-1-[[4-diphenoxyphosphoryloxy-1-oxo-1-[5-[1-[[(3R)-3-phenylmethoxytetradecanoyl]amino]hept-6-enylamino]pentoxy]butan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
PubChem CID142656141
Molecular FormulaC75H122N3O11P
Molecular Weight1272.78 g/mol
Exact Mass1271.88
IUPAC Name[(3R)-1-[[4-diphenoxyphosphoryloxy-1-oxo-1-[5-[1-[[(3R)-3-phenylmethoxytetradecanoyl]amino]hept-6-enylamino]pentoxy]butan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
SMILESC=CCCCCC(NCCCCCOC(=O)C(CCOP(=O)(Oc1ccccc1)Oc1ccccc1)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)C[C@@H](CCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C75H122N3O11P/c1-5-9-13-17-20-23-26-29-38-54-68(85-64-65-48-36-32-37-49-65)62-73(80)78-71(56-44-16-12-8-4)76-59-46-35-47-60-84-75(82)70(58-61-86-90(83,88-66-50-40-33-41-51-66)89-67-52-42-34-43-53-67)77-72(79)63-69(55-39-30-27-24-21-18-14-10-6-2)87-74(81)57-45-31-28-25-22-19-15-11-7-3/h8,32-34,36-37,40-43,48-53,68-71,76H,4-7,9-31,35,38-39,44-47,54-64H2,1-3H3,(H,77,79)(H,78,80)/t68-,69-,70?,71?/m1/s1
InChIKeyUSIAAAKHWOPWEY-BKIFTFCWSA-N
XLogP19.68
TPSA176.82 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds61
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.78
LogP ≤ 519.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3R)-1-[[4-diphenoxyphosphoryloxy-1-oxo-1-[5-[1-[[(3R)-3-phenylmethoxytetradecanoyl]amino]hept-6-enylamino]pentoxy]butan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate with MolForge

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Related Compounds

[(3R)-1-[(4-diphenoxyphosphoryloxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1-oxotetradecan-3-yl] dodecanoate
CID 67493901
N-[(2R)-5-(hept-6-enylamino)-1-hydroxypentan-2-yl]-3-phenylmethoxytetradecanamide
CID 67493683
dibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate
CID 88670315
(3S)-3-(9-phenylnonanoyloxy)pentadec-14-enoic acid
CID 163513665
[(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 101127311
[1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 22053231
[1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate
CID 139697909
[(3R)-1-[[2-[[3,4-bis(phenylmethoxy)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]methoxy]-5-[methyl(phenylmethoxy)phosphoryl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
CID 59392601
[(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate
CID 165342805
[(2R,3S,4R,5S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-diphenoxyphosphoryloxy-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 15549057
tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate
CID 156633534
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[4-diphenoxyphosphoryloxy-1-oxo-1-[5-[1-[[(3R)-3-phenylmethoxytetradecanoyl]amino]hept-6-enylamino]pentoxy]butan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?
The IUPAC name of [(3R)-1-[[4-diphenoxyphosphoryloxy-1-oxo-1-[5-[1-[[(3R)-3-phenylmethoxytetradecanoyl]amino]hept-6-enylamino]pentoxy]butan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate (CID 142656141) is [(3R)-1-[[4-diphenoxyphosphoryloxy-1-oxo-1-[5-[1-[[(3R)-3-phenylmethoxytetradecanoyl]amino]hept-6-enylamino]pentoxy]butan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate.
What is the SMILES notation for [(3R)-1-[[4-diphenoxyphosphoryloxy-1-oxo-1-[5-[1-[[(3R)-3-phenylmethoxytetradecanoyl]amino]hept-6-enylamino]pentoxy]butan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?
The canonical SMILES for [(3R)-1-[[4-diphenoxyphosphoryloxy-1-oxo-1-[5-[1-[[(3R)-3-phenylmethoxytetradecanoyl]amino]hept-6-enylamino]pentoxy]butan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate is C=CCCCCC(NCCCCCOC(=O)C(CCOP(=O)(Oc1ccccc1)Oc1ccccc1)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)C[C@@H](CCCCCCCCCCC)OCc1ccccc1.
What is the InChIKey of [(3R)-1-[[4-diphenoxyphosphoryloxy-1-oxo-1-[5-[1-[[(3R)-3-phenylmethoxytetradecanoyl]amino]hept-6-enylamino]pentoxy]butan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?
The InChIKey is USIAAAKHWOPWEY-BKIFTFCWSA-N. The full InChI is InChI=1S/C75H122N3O11P/c1-5-9-13-17-20-23-26-29-38-54-68(85-64-65-48-36-32-37-49-65)62-73(80)78-71(56-44-16-12-8-4)76-59-46-35-47-60-84-75(82)70(58-61-86-90(83,88-66-50-40-33-41-51-66)89-67-52-42-34-43-53-67)77-72(79)63-69(55-39-30-27-24-21-18-14-10-6-2)87-74(81)57-45-31-28-25-22-19-15-11-7-3/h8,32-34,36-37,40-43,48-53,68-71,76H,4-7,9-31,35,38-39,44-47,54-64H2,1-3H3,(H,77,79)(H,78,80)/t68-,69-,70?,71?/m1/s1.
What are the key properties of [(3R)-1-[[4-diphenoxyphosphoryloxy-1-oxo-1-[5-[1-[[(3R)-3-phenylmethoxytetradecanoyl]amino]hept-6-enylamino]pentoxy]butan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?
[(3R)-1-[[4-diphenoxyphosphoryloxy-1-oxo-1-[5-[1-[[(3R)-3-phenylmethoxytetradecanoyl]amino]hept-6-enylamino]pentoxy]butan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate has a molecular weight of 1272.78 g/mol, XLogP of 19.68, 61 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[4-diphenoxyphosphoryloxy-1-oxo-1-[5-[1-[[(3R)-3-phenylmethoxytetradecanoyl]amino]hept-6-enylamino]pentoxy]butan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate is sourced from PubChem (CID 142656141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).