2-[[5-[[3-[2-[5-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]pentylcarbamoyl]-2-methylbutoxy]-3-methylpentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C71H127N5O12 — CID 123244137

IUPAC2-[[5-[[3-[2-[5-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]pentylcarbamoyl]-2-methylbutoxy]-3-methylpentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCN(C)CCCCCNC(=O)C(C)(CC)COC(C)(CC)CC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)O1
InChIInChI=1S/C71H127N5O12/c1-8-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42-51-71(52-43-39-37-35-33-31-29-27-25-23-21-19-17-15-13-9-2)86-58-60(88-71)50-56-76(7)55-46-40-44-54-73-67(84)69(5,10-3)59-87-70(6,11-4)57-63(77)72-53-45-41-47-61(65(80)81)74-68(85)75-62(66(82)83)48-49-64(78)79/h18-21,24-27,60-62H,8-17,22-23,28-59H2,1-7H3,(H,72,77)(H,73,84)(H,78,79)(H,80,81)(H,82,83)(H2,74,75,85)
InChIKeyFBZLSLSYLYODEB-UHFFFAOYSA-N
MW1242.82 g/mol
LogP15.46
Rot. Bonds59

About 2-[[5-[[3-[2-[5-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]pentylcarbamoyl]-2-methylbutoxy]-3-methylpentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

2-[[5-[[3-[2-[5-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]pentylcarbamoyl]-2-methylbutoxy]-3-methylpentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 123244137) has the molecular formula C71H127N5O12 and a molecular weight of 1242.82 g/mol. Its IUPAC name is 2-[[5-[[3-[2-[5-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]pentylcarbamoyl]-2-methylbutoxy]-3-methylpentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[5-[[3-[2-[5-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]pentylcarbamoyl]-2-methylbutoxy]-3-methylpentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID123244137
Molecular FormulaC71H127N5O12
Molecular Weight1242.82 g/mol
Exact Mass1241.95
IUPAC Name2-[[5-[[3-[2-[5-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]pentylcarbamoyl]-2-methylbutoxy]-3-methylpentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCN(C)CCCCCNC(=O)C(C)(CC)COC(C)(CC)CC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)O1
InChIInChI=1S/C71H127N5O12/c1-8-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42-51-71(52-43-39-37-35-33-31-29-27-25-23-21-19-17-15-13-9-2)86-58-60(88-71)50-56-76(7)55-46-40-44-54-73-67(84)69(5,10-3)59-87-70(6,11-4)57-63(77)72-53-45-41-47-61(65(80)81)74-68(85)75-62(66(82)83)48-49-64(78)79/h18-21,24-27,60-62H,8-17,22-23,28-59H2,1-7H3,(H,72,77)(H,73,84)(H,78,79)(H,80,81)(H,82,83)(H2,74,75,85)
InChIKeyFBZLSLSYLYODEB-UHFFFAOYSA-N
XLogP15.46
TPSA242.16 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds59
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001242.82
LogP ≤ 515.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[5-[[3-[2-[5-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]pentylcarbamoyl]-2-methylbutoxy]-3-methylpentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2R)-2-[[(1R)-1-carboxy-5-[3-[2-[6-[2-[5-[2-(dimethylamino)ethyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethoxy]hexylcarbamoyl]-2-methylbutoxy]pentanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 88586263
N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[2-[2-[(11Z,14Z)-icosa-11,14-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanamide
CID 88946627
N-[5-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]pentyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentanamide
CID 88586184
N-[5-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]pentyl]-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide
CID 56836565
6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoic acid
CID 76686099
(2,5-dioxopyrrolidin-1-yl) 6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoate
CID 88586181
2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 67477805
N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine
CID 76686125
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
N,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine
CID 134268658
(2,5-dihydroxypyrrol-1-yl) 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoate
CID 123388783
N,N-diethyl-2-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine
CID 68661838

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[3-[2-[5-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]pentylcarbamoyl]-2-methylbutoxy]-3-methylpentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[5-[[3-[2-[5-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]pentylcarbamoyl]-2-methylbutoxy]-3-methylpentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 123244137) is 2-[[5-[[3-[2-[5-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]pentylcarbamoyl]-2-methylbutoxy]-3-methylpentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[5-[[3-[2-[5-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]pentylcarbamoyl]-2-methylbutoxy]-3-methylpentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[5-[[3-[2-[5-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]pentylcarbamoyl]-2-methylbutoxy]-3-methylpentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCN(C)CCCCCNC(=O)C(C)(CC)COC(C)(CC)CC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)O1.
What is the InChIKey of 2-[[5-[[3-[2-[5-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]pentylcarbamoyl]-2-methylbutoxy]-3-methylpentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is FBZLSLSYLYODEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H127N5O12/c1-8-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42-51-71(52-43-39-37-35-33-31-29-27-25-23-21-19-17-15-13-9-2)86-58-60(88-71)50-56-76(7)55-46-40-44-54-73-67(84)69(5,10-3)59-87-70(6,11-4)57-63(77)72-53-45-41-47-61(65(80)81)74-68(85)75-62(66(82)83)48-49-64(78)79/h18-21,24-27,60-62H,8-17,22-23,28-59H2,1-7H3,(H,72,77)(H,73,84)(H,78,79)(H,80,81)(H,82,83)(H2,74,75,85).
What are the key properties of 2-[[5-[[3-[2-[5-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]pentylcarbamoyl]-2-methylbutoxy]-3-methylpentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
2-[[5-[[3-[2-[5-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]pentylcarbamoyl]-2-methylbutoxy]-3-methylpentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1242.82 g/mol, XLogP of 15.46, 59 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[3-[2-[5-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethyl-methylamino]pentylcarbamoyl]-2-methylbutoxy]-3-methylpentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 123244137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).