[(6S)-6-(dodecanoylamino)-7-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-5-oxoheptyl] acetate;[(2S)-7-hydroxy-2-(icosanoylamino)-3-oxooctyl] 2-[[(2S,3S)-3-methyl-2-[[2-(5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]ethyl hydrogen phosphate

C92H148N8O20P2 — CID 123693881

IUPAC[(6S)-6-(dodecanoylamino)-7-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-5-oxoheptyl] acetate;[(2S)-7-hydroxy-2-(icosanoylamino)-3-oxooctyl] 2-[[(2S,3S)-3-methyl-2-[[2-(5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]ethyl hydrogen phosphate
SMILESCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)[C@@H](C)CC)C(=O)CCCCOC(C)=O.CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12)[C@@H](C)CC)C(=O)CCCC(C)O
InChIInChI=1S/C53H85N4O10P.C39H63N4O10P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31-50(60)56-48(49(59)30-26-27-42(4)58)40-67-68(63,64)66-35-34-54-53(62)52(41(3)6-2)57-51(61)36-44-38-55-47-33-32-45(37-46(44)47)65-39-43-28-23-22-24-29-43;1-5-7-8-9-10-11-12-13-14-22-36(46)42-34(35(45)21-17-18-24-51-30(4)44)28-53-54(49,50)52-25-23-40-39(48)38(29(3)6-2)43-37(47)26-31-27-41-33-20-16-15-19-32(31)33/h22-24,28-29,32-33,37-38,41-42,48,52,55,58H,5-21,25-27,30-31,34-36,39-40H2,1-4H3,(H,54,62)(H,56,60)(H,57,61)(H,63,64);15-16,19-20,27,29,34,38,41H,5-14,17-18,21-26,28H2,1-4H3,(H,40,48)(H,42,46)(H,43,47)(H,49,50)/t41-,42?,48-,52-;29-,34-,38-/m00/s1
InChIKeyOMQWJQLMCLEDEX-JMNIGLPASA-N
MW1748.18 g/mol
LogP16.92
Rot. Bonds70

About [(6S)-6-(dodecanoylamino)-7-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-5-oxoheptyl] acetate;[(2S)-7-hydroxy-2-(icosanoylamino)-3-oxooctyl] 2-[[(2S,3S)-3-methyl-2-[[2-(5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]ethyl hydrogen phosphate

[(6S)-6-(dodecanoylamino)-7-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-5-oxoheptyl] acetate;[(2S)-7-hydroxy-2-(icosanoylamino)-3-oxooctyl] 2-[[(2S,3S)-3-methyl-2-[[2-(5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]ethyl hydrogen phosphate (PubChem CID 123693881) has the molecular formula C92H148N8O20P2 and a molecular weight of 1748.18 g/mol. Its IUPAC name is [(6S)-6-(dodecanoylamino)-7-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-5-oxoheptyl] acetate;[(2S)-7-hydroxy-2-(icosanoylamino)-3-oxooctyl] 2-[[(2S,3S)-3-methyl-2-[[2-(5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]ethyl hydrogen phosphate.

Molecular Properties

Compound Name[(6S)-6-(dodecanoylamino)-7-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-5-oxoheptyl] acetate;[(2S)-7-hydroxy-2-(icosanoylamino)-3-oxooctyl] 2-[[(2S,3S)-3-methyl-2-[[2-(5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]ethyl hydrogen phosphate
PubChem CID123693881
Molecular FormulaC92H148N8O20P2
Molecular Weight1748.18 g/mol
Exact Mass1747.03
IUPAC Name[(6S)-6-(dodecanoylamino)-7-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-5-oxoheptyl] acetate;[(2S)-7-hydroxy-2-(icosanoylamino)-3-oxooctyl] 2-[[(2S,3S)-3-methyl-2-[[2-(5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]ethyl hydrogen phosphate
SMILESCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)[C@@H](C)CC)C(=O)CCCCOC(C)=O.CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12)[C@@H](C)CC)C(=O)CCCC(C)O
InChIInChI=1S/C53H85N4O10P.C39H63N4O10P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31-50(60)56-48(49(59)30-26-27-42(4)58)40-67-68(63,64)66-35-34-54-53(62)52(41(3)6-2)57-51(61)36-44-38-55-47-33-32-45(37-46(44)47)65-39-43-28-23-22-24-29-43;1-5-7-8-9-10-11-12-13-14-22-36(46)42-34(35(45)21-17-18-24-51-30(4)44)28-53-54(49,50)52-25-23-40-39(48)38(29(3)6-2)43-37(47)26-31-27-41-33-20-16-15-19-32(31)33/h22-24,28-29,32-33,37-38,41-42,48,52,55,58H,5-21,25-27,30-31,34-36,39-40H2,1-4H3,(H,54,62)(H,56,60)(H,57,61)(H,63,64);15-16,19-20,27,29,34,38,41H,5-14,17-18,21-26,28H2,1-4H3,(H,40,48)(H,42,46)(H,43,47)(H,49,50)/t41-,42?,48-,52-;29-,34-,38-/m00/s1
InChIKeyOMQWJQLMCLEDEX-JMNIGLPASA-N
XLogP16.92
TPSA407.60 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds70
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001748.18
LogP ≤ 516.92
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(6S)-6-(dodecanoylamino)-7-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-5-oxoheptyl] acetate;[(2S)-7-hydroxy-2-(icosanoylamino)-3-oxooctyl] 2-[[(2S,3S)-3-methyl-2-[[2-(5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]ethyl hydrogen phosphate with MolForge

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Related Compounds

3-[[2-(dodecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl hexadecanoate
CID 58841958
[(3R)-1-[(2R)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 25158820
3-[[(2S)-2-(hexadecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl dodecanoate
CID 25153526
2-[[(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoyl]amino]ethyl [(2R)-3-[(3R)-3-methoxydecoxy]-2-(tetradecanoylamino)propyl] hydrogen phosphate
CID 58283850
2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate
CID 58841921
3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]propyl hexadecanoate
CID 58842032
2-(5-phenylmethoxy-1H-indol-3-yl)acetohydrazide
CID 24801935
N-[3-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]octanamide
CID 42703705
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(octanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 122222701
2-[[2-(9H-carbazol-2-yloxy)acetyl]amino]-3-methyl-N-octadecylpentanamide
CID 21015740
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18480514
(2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-[8-[[(2S)-3-phenyl-2-[[(2E)-2-[(4-phenylphenyl)methoxyimino]acetyl]amino]propanoyl]amino]octanoylamino]pentanoyl]amino]propanoic acid
CID 177484898

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(dodecanoylamino)-7-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-5-oxoheptyl] acetate;[(2S)-7-hydroxy-2-(icosanoylamino)-3-oxooctyl] 2-[[(2S,3S)-3-methyl-2-[[2-(5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]ethyl hydrogen phosphate?
The IUPAC name of [(6S)-6-(dodecanoylamino)-7-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-5-oxoheptyl] acetate;[(2S)-7-hydroxy-2-(icosanoylamino)-3-oxooctyl] 2-[[(2S,3S)-3-methyl-2-[[2-(5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]ethyl hydrogen phosphate (CID 123693881) is [(6S)-6-(dodecanoylamino)-7-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-5-oxoheptyl] acetate;[(2S)-7-hydroxy-2-(icosanoylamino)-3-oxooctyl] 2-[[(2S,3S)-3-methyl-2-[[2-(5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]ethyl hydrogen phosphate.
What is the SMILES notation for [(6S)-6-(dodecanoylamino)-7-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-5-oxoheptyl] acetate;[(2S)-7-hydroxy-2-(icosanoylamino)-3-oxooctyl] 2-[[(2S,3S)-3-methyl-2-[[2-(5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]ethyl hydrogen phosphate?
The canonical SMILES for [(6S)-6-(dodecanoylamino)-7-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-5-oxoheptyl] acetate;[(2S)-7-hydroxy-2-(icosanoylamino)-3-oxooctyl] 2-[[(2S,3S)-3-methyl-2-[[2-(5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]ethyl hydrogen phosphate is CCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)[C@@H](C)CC)C(=O)CCCCOC(C)=O.CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12)[C@@H](C)CC)C(=O)CCCC(C)O.
What is the InChIKey of [(6S)-6-(dodecanoylamino)-7-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-5-oxoheptyl] acetate;[(2S)-7-hydroxy-2-(icosanoylamino)-3-oxooctyl] 2-[[(2S,3S)-3-methyl-2-[[2-(5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]ethyl hydrogen phosphate?
The InChIKey is OMQWJQLMCLEDEX-JMNIGLPASA-N. The full InChI is InChI=1S/C53H85N4O10P.C39H63N4O10P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31-50(60)56-48(49(59)30-26-27-42(4)58)40-67-68(63,64)66-35-34-54-53(62)52(41(3)6-2)57-51(61)36-44-38-55-47-33-32-45(37-46(44)47)65-39-43-28-23-22-24-29-43;1-5-7-8-9-10-11-12-13-14-22-36(46)42-34(35(45)21-17-18-24-51-30(4)44)28-53-54(49,50)52-25-23-40-39(48)38(29(3)6-2)43-37(47)26-31-27-41-33-20-16-15-19-32(31)33/h22-24,28-29,32-33,37-38,41-42,48,52,55,58H,5-21,25-27,30-31,34-36,39-40H2,1-4H3,(H,54,62)(H,56,60)(H,57,61)(H,63,64);15-16,19-20,27,29,34,38,41H,5-14,17-18,21-26,28H2,1-4H3,(H,40,48)(H,42,46)(H,43,47)(H,49,50)/t41-,42?,48-,52-;29-,34-,38-/m00/s1.
What are the key properties of [(6S)-6-(dodecanoylamino)-7-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-5-oxoheptyl] acetate;[(2S)-7-hydroxy-2-(icosanoylamino)-3-oxooctyl] 2-[[(2S,3S)-3-methyl-2-[[2-(5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]ethyl hydrogen phosphate?
[(6S)-6-(dodecanoylamino)-7-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-5-oxoheptyl] acetate;[(2S)-7-hydroxy-2-(icosanoylamino)-3-oxooctyl] 2-[[(2S,3S)-3-methyl-2-[[2-(5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]ethyl hydrogen phosphate has a molecular weight of 1748.18 g/mol, XLogP of 16.92, 70 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(dodecanoylamino)-7-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-5-oxoheptyl] acetate;[(2S)-7-hydroxy-2-(icosanoylamino)-3-oxooctyl] 2-[[(2S,3S)-3-methyl-2-[[2-(5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]ethyl hydrogen phosphate is sourced from PubChem (CID 123693881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).