2-[[1-carboxy-5-[[2-[[4-[[4-[1-[3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C45H61FN8O14 — CID 130377332

IUPAC2-[[1-carboxy-5-[[2-[[4-[[4-[1-[3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NC(CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCC(CNC(=O)CCCc2cn(C3OC(CO)C(O)C(O)C3[18F])nn2)CC1)C(=O)O)C(=O)O
InChIInChI=1S/C45H61FN8O14/c46-37-39(60)38(59)34(24-55)68-42(37)54-23-30(52-53-54)8-5-10-35(56)48-22-25-11-15-28(16-12-25)40(61)49-33(21-26-13-14-27-6-1-2-7-29(27)20-26)41(62)47-19-4-3-9-31(43(63)64)50-45(67)51-32(44(65)66)17-18-36(57)58/h1-2,6-7,13-14,20,23,25,28,31-34,37-39,42,55,59-60H,3-5,8-12,15-19,21-22,24H2,(H,47,62)(H,48,56)(H,49,61)(H,57,58)(H,63,64)(H,65,66)(H2,50,51,67)/i46-1
InChIKeyPZSCYERTRDBHGI-WKRGABDXSA-N
MW956.03 g/mol
LogP0.71
Rot. Bonds25

About 2-[[1-carboxy-5-[[2-[[4-[[4-[1-[3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[[2-[[4-[[4-[1-[3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 130377332) has the molecular formula C45H61FN8O14 and a molecular weight of 956.03 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[[2-[[4-[[4-[1-[3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-carboxy-5-[[2-[[4-[[4-[1-[3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID130377332
Molecular FormulaC45H61FN8O14
Molecular Weight956.03 g/mol
Exact Mass955.43
IUPAC Name2-[[1-carboxy-5-[[2-[[4-[[4-[1-[3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NC(CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCC(CNC(=O)CCCc2cn(C3OC(CO)C(O)C(O)C3[18F])nn2)CC1)C(=O)O)C(=O)O
InChIInChI=1S/C45H61FN8O14/c46-37-39(60)38(59)34(24-55)68-42(37)54-23-30(52-53-54)8-5-10-35(56)48-22-25-11-15-28(16-12-25)40(61)49-33(21-26-13-14-27-6-1-2-7-29(27)20-26)41(62)47-19-4-3-9-31(43(63)64)50-45(67)51-32(44(65)66)17-18-36(57)58/h1-2,6-7,13-14,20,23,25,28,31-34,37-39,42,55,59-60H,3-5,8-12,15-19,21-22,24H2,(H,47,62)(H,48,56)(H,49,61)(H,57,58)(H,63,64)(H,65,66)(H2,50,51,67)/i46-1
InChIKeyPZSCYERTRDBHGI-WKRGABDXSA-N
XLogP0.71
TPSA340.96 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.03
LogP ≤ 50.71
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[1-carboxy-5-[[2-[[4-[[4-[1-[3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[[2-[[4-[[4-[1-[3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[1-carboxy-5-[[2-[[4-[[4-[1-[3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 130377332) is 2-[[1-carboxy-5-[[2-[[4-[[4-[1-[3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[1-carboxy-5-[[2-[[4-[[4-[1-[3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[1-carboxy-5-[[2-[[4-[[4-[1-[3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NC(CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCC(CNC(=O)CCCc2cn(C3OC(CO)C(O)C(O)C3[18F])nn2)CC1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-5-[[2-[[4-[[4-[1-[3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is PZSCYERTRDBHGI-WKRGABDXSA-N. The full InChI is InChI=1S/C45H61FN8O14/c46-37-39(60)38(59)34(24-55)68-42(37)54-23-30(52-53-54)8-5-10-35(56)48-22-25-11-15-28(16-12-25)40(61)49-33(21-26-13-14-27-6-1-2-7-29(27)20-26)41(62)47-19-4-3-9-31(43(63)64)50-45(67)51-32(44(65)66)17-18-36(57)58/h1-2,6-7,13-14,20,23,25,28,31-34,37-39,42,55,59-60H,3-5,8-12,15-19,21-22,24H2,(H,47,62)(H,48,56)(H,49,61)(H,57,58)(H,63,64)(H,65,66)(H2,50,51,67)/i46-1.
What are the key properties of 2-[[1-carboxy-5-[[2-[[4-[[4-[1-[3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
2-[[1-carboxy-5-[[2-[[4-[[4-[1-[3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 956.03 g/mol, XLogP of 0.71, 25 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-5-[[2-[[4-[[4-[1-[3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 130377332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).