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

C52H90N5O10P — CID 58841958

IUPAC3-[[2-(dodecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCCNC(=O)C(COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)[C@@H](C)CC)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C52H90N5O10P/c1-5-8-10-12-14-16-17-18-19-21-23-25-27-34-49(60)65-37-30-35-53-51(61)46(56-47(58)33-26-24-22-20-15-13-11-9-6-2)41-67-68(63,64)66-38-36-54-52(62)50(42(4)7-3)57-48(59)39-43-40-55-45-32-29-28-31-44(43)45/h28-29,31-32,40,42,46,50,55H,5-27,30,33-39,41H2,1-4H3,(H,53,61)(H,54,62)(H,56,58)(H,57,59)(H,63,64)/t42-,46?,50-/m0/s1
InChIKeyLVMXMZWLQZVEEQ-KOOOZKIRSA-N
MW976.29 g/mol
LogP10.43
Rot. Bonds43

About 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

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 (PubChem CID 58841958) has the molecular formula C52H90N5O10P and a molecular weight of 976.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[2-(dodecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl hexadecanoate
PubChem CID58841958
Molecular FormulaC52H90N5O10P
Molecular Weight976.29 g/mol
Exact Mass975.64
IUPAC Name3-[[2-(dodecanoylamino)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxypropanoyl]amino]propyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCCNC(=O)C(COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)[C@@H](C)CC)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C52H90N5O10P/c1-5-8-10-12-14-16-17-18-19-21-23-25-27-34-49(60)65-37-30-35-53-51(61)46(56-47(58)33-26-24-22-20-15-13-11-9-6-2)41-67-68(63,64)66-38-36-54-52(62)50(42(4)7-3)57-48(59)39-43-40-55-45-32-29-28-31-44(43)45/h28-29,31-32,40,42,46,50,55H,5-27,30,33-39,41H2,1-4H3,(H,53,61)(H,54,62)(H,56,58)(H,57,59)(H,63,64)/t42-,46?,50-/m0/s1
InChIKeyLVMXMZWLQZVEEQ-KOOOZKIRSA-N
XLogP10.43
TPSA214.25 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.29
LogP ≤ 510.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[(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-[[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
[(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
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
tert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate
CID 58283861
2-[[2-(9H-carbazol-2-yloxy)acetyl]amino]-3-methyl-N-octadecylpentanamide
CID 21015740
S-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate
CID 147372892
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide
CID 135165358

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCC(=O)OCCCNC(=O)C(COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)[C@@H](C)CC)NC(=O)CCCCCCCCCCC.
What is the InChIKey of 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?
The InChIKey is LVMXMZWLQZVEEQ-KOOOZKIRSA-N. The full InChI is InChI=1S/C52H90N5O10P/c1-5-8-10-12-14-16-17-18-19-21-23-25-27-34-49(60)65-37-30-35-53-51(61)46(56-47(58)33-26-24-22-20-15-13-11-9-6-2)41-67-68(63,64)66-38-36-54-52(62)50(42(4)7-3)57-48(59)39-43-40-55-45-32-29-28-31-44(43)45/h28-29,31-32,40,42,46,50,55H,5-27,30,33-39,41H2,1-4H3,(H,53,61)(H,54,62)(H,56,58)(H,57,59)(H,63,64)/t42-,46?,50-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 976.29 g/mol, XLogP of 10.43, 43 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58841958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).