2-[[2-[[15-[2-carboxy-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]sulfanyl-2,5,9,13-tetramethylpentadeca-5,9,13-trien-2-yl]oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid

C55H92N4O11S3 — CID 90745381

IUPAC2-[[2-[[15-[2-carboxy-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]sulfanyl-2,5,9,13-tetramethylpentadeca-5,9,13-trien-2-yl]oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
SMILESCSCCC(NC(=O)OC(C)(C)CCC(C)=CCCC(C)=CCCC(C)=CCSCC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)O)C(=O)O)C(=O)NC(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C55H92N4O11S3/c1-37(2)19-15-20-38(3)22-17-25-41(6)28-33-72-35-45(50(63)64)56-48(61)44(30-32-71-14)58-52(67)70-55(12,13)31-27-40(5)24-16-21-39(4)23-18-26-42(7)29-34-73-36-46(51(65)66)57-49(62)47(43(8)60)59-53(68)69-54(9,10)11/h19,22-24,28-29,43-47,60H,15-18,20-21,25-27,30-36H2,1-14H3,(H,56,61)(H,57,62)(H,58,67)(H,59,68)(H,63,64)(H,65,66)
InChIKeyKRNIIFDRRBLCNE-UHFFFAOYSA-N
MW1081.56 g/mol
LogP11.09
Rot. Bonds36

About 2-[[2-[[15-[2-carboxy-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]sulfanyl-2,5,9,13-tetramethylpentadeca-5,9,13-trien-2-yl]oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid

2-[[2-[[15-[2-carboxy-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]sulfanyl-2,5,9,13-tetramethylpentadeca-5,9,13-trien-2-yl]oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid (PubChem CID 90745381) has the molecular formula C55H92N4O11S3 and a molecular weight of 1081.56 g/mol. Its IUPAC name is 2-[[2-[[15-[2-carboxy-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]sulfanyl-2,5,9,13-tetramethylpentadeca-5,9,13-trien-2-yl]oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[15-[2-carboxy-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]sulfanyl-2,5,9,13-tetramethylpentadeca-5,9,13-trien-2-yl]oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
PubChem CID90745381
Molecular FormulaC55H92N4O11S3
Molecular Weight1081.56 g/mol
Exact Mass1080.59
IUPAC Name2-[[2-[[15-[2-carboxy-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]sulfanyl-2,5,9,13-tetramethylpentadeca-5,9,13-trien-2-yl]oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
SMILESCSCCC(NC(=O)OC(C)(C)CCC(C)=CCCC(C)=CCCC(C)=CCSCC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)O)C(=O)O)C(=O)NC(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C55H92N4O11S3/c1-37(2)19-15-20-38(3)22-17-25-41(6)28-33-72-35-45(50(63)64)56-48(61)44(30-32-71-14)58-52(67)70-55(12,13)31-27-40(5)24-16-21-39(4)23-18-26-42(7)29-34-73-36-46(51(65)66)57-49(62)47(43(8)60)59-53(68)69-54(9,10)11/h19,22-24,28-29,43-47,60H,15-18,20-21,25-27,30-36H2,1-14H3,(H,56,61)(H,57,62)(H,58,67)(H,59,68)(H,63,64)(H,65,66)
InChIKeyKRNIIFDRRBLCNE-UHFFFAOYSA-N
XLogP11.09
TPSA229.69 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001081.56
LogP ≤ 511.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[2-[[15-[2-carboxy-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]sulfanyl-2,5,9,13-tetramethylpentadeca-5,9,13-trien-2-yl]oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;methane
CID 159151187
(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 130368663
(2R)-2-[[(2S)-2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 147064472
2-[[5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 91367827
2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 173050794
tert-butyl N-[1-hydroxy-1-(hydroxyamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]carbamate;hydroxylamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 159289533
tert-butyl N-[(2S)-1-[[(2R)-1,1-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 146359020
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;propane
CID 143996644
(2R)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 46208368
2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 87295335
(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 123262665
2-(2-acetamidohexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 143996642

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[15-[2-carboxy-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]sulfanyl-2,5,9,13-tetramethylpentadeca-5,9,13-trien-2-yl]oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?
The IUPAC name of 2-[[2-[[15-[2-carboxy-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]sulfanyl-2,5,9,13-tetramethylpentadeca-5,9,13-trien-2-yl]oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid (CID 90745381) is 2-[[2-[[15-[2-carboxy-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]sulfanyl-2,5,9,13-tetramethylpentadeca-5,9,13-trien-2-yl]oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid.
What is the SMILES notation for 2-[[2-[[15-[2-carboxy-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]sulfanyl-2,5,9,13-tetramethylpentadeca-5,9,13-trien-2-yl]oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?
The canonical SMILES for 2-[[2-[[15-[2-carboxy-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]sulfanyl-2,5,9,13-tetramethylpentadeca-5,9,13-trien-2-yl]oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid is CSCCC(NC(=O)OC(C)(C)CCC(C)=CCCC(C)=CCCC(C)=CCSCC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)O)C(=O)O)C(=O)NC(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[15-[2-carboxy-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]sulfanyl-2,5,9,13-tetramethylpentadeca-5,9,13-trien-2-yl]oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?
The InChIKey is KRNIIFDRRBLCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H92N4O11S3/c1-37(2)19-15-20-38(3)22-17-25-41(6)28-33-72-35-45(50(63)64)56-48(61)44(30-32-71-14)58-52(67)70-55(12,13)31-27-40(5)24-16-21-39(4)23-18-26-42(7)29-34-73-36-46(51(65)66)57-49(62)47(43(8)60)59-53(68)69-54(9,10)11/h19,22-24,28-29,43-47,60H,15-18,20-21,25-27,30-36H2,1-14H3,(H,56,61)(H,57,62)(H,58,67)(H,59,68)(H,63,64)(H,65,66).
What are the key properties of 2-[[2-[[15-[2-carboxy-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]sulfanyl-2,5,9,13-tetramethylpentadeca-5,9,13-trien-2-yl]oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?
2-[[2-[[15-[2-carboxy-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]sulfanyl-2,5,9,13-tetramethylpentadeca-5,9,13-trien-2-yl]oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid has a molecular weight of 1081.56 g/mol, XLogP of 11.09, 36 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[15-[2-carboxy-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]sulfanyl-2,5,9,13-tetramethylpentadeca-5,9,13-trien-2-yl]oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid is sourced from PubChem (CID 90745381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).