2-[[1-carboxy-5-[[7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-4-[3-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-oxopropyl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C58H84FN13O25 — CID 123273455

IUPAC2-[[1-carboxy-5-[[7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-4-[3-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-oxopropyl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NC(CCCCNC(=O)CCC(CCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)(CCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)NC(=O)c1ccc(-n2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C58H84FN13O25/c59-28-7-8-34-32-72(71-70-34)35-14-12-33(13-15-35)48(82)69-58(25-22-42(73)60-29-4-1-9-36(49(83)84)63-55(95)66-39(52(89)90)16-19-45(76)77,26-23-43(74)61-30-5-2-10-37(50(85)86)64-56(96)67-40(53(91)92)17-20-46(78)79)27-24-44(75)62-31-6-3-11-38(51(87)88)65-57(97)68-41(54(93)94)18-21-47(80)81/h12-15,32,36-41H,1-11,16-31H2,(H,60,73)(H,61,74)(H,62,75)(H,69,82)(H,76,77)(H,78,79)(H,80,81)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H2,63,66,95)(H2,64,67,96)(H2,65,68,97)
InChIKeyHTZNLZSYNCPNGZ-UHFFFAOYSA-N
MW1382.37 g/mol
LogP0.05
Rot. Bonds51

About 2-[[1-carboxy-5-[[7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-4-[3-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-oxopropyl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[[7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-4-[3-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-oxopropyl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 123273455) has the molecular formula C58H84FN13O25 and a molecular weight of 1382.37 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[[7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-4-[3-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-oxopropyl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-carboxy-5-[[7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-4-[3-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-oxopropyl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID123273455
Molecular FormulaC58H84FN13O25
Molecular Weight1382.37 g/mol
Exact Mass1381.57
IUPAC Name2-[[1-carboxy-5-[[7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-4-[3-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-oxopropyl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NC(CCCCNC(=O)CCC(CCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)(CCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)NC(=O)c1ccc(-n2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C58H84FN13O25/c59-28-7-8-34-32-72(71-70-34)35-14-12-33(13-15-35)48(82)69-58(25-22-42(73)60-29-4-1-9-36(49(83)84)63-55(95)66-39(52(89)90)16-19-45(76)77,26-23-43(74)61-30-5-2-10-37(50(85)86)64-56(96)67-40(53(91)92)17-20-46(78)79)27-24-44(75)62-31-6-3-11-38(51(87)88)65-57(97)68-41(54(93)94)18-21-47(80)81/h12-15,32,36-41H,1-11,16-31H2,(H,60,73)(H,61,74)(H,62,75)(H,69,82)(H,76,77)(H,78,79)(H,80,81)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H2,63,66,95)(H2,64,67,96)(H2,65,68,97)
InChIKeyHTZNLZSYNCPNGZ-UHFFFAOYSA-N
XLogP0.05
TPSA606.20 Ų
H-Bond Donors19
H-Bond Acceptors19
Rotatable Bonds51
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001382.37
LogP ≤ 50.05
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[[1-carboxy-5-[[7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-4-[3-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-oxopropyl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 71275662
(2S)-2-[[(1S)-1-carboxy-5-[[4-[3-[[(5S)-5-carboxy-5-[[1,3-dicarboxypropyl(methyl)carbamoyl]amino]pentyl]amino]-3-oxopropyl]-7-(5-carboxypentylamino)-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 155357887
2-[[(1S)-1-carboxy-5-[[4-[3-[4-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]piperazine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperazine-1-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 122631304
(2S)-2-[[(1S)-1-carboxy-5-[[(2S,3R,4R,5R,6S)-6-[[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 71275707
2-[[(1S)-1-carboxy-2-[4-[[7-[4-[(2S)-2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]anilino]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 122634162
(2S)-2-[[1-carboxy-5-[[(4S)-5-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 140909445
2-[[3-carboxy-3-[3-[[3-[[3-[[1-carboxy-3-(1,3-dicarboxypropylamino)-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]propanoylamino]propanoyl]amino]pentanedioic acid
CID 122631303
(2S)-2-[[(1S)-1-carboxy-2-[4-[[3-[[4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]carbamoyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71511775
(2S)-2-[[(1S)-1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71275726
(2S)-2-[3-[1-carboxy-5-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
CID 122631252
(2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 126590556
2-[[(1S)-1-carboxy-2-[1-[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid
CID 122617061

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[[7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-4-[3-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-oxopropyl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[1-carboxy-5-[[7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-4-[3-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-oxopropyl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 123273455) is 2-[[1-carboxy-5-[[7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-4-[3-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-oxopropyl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[1-carboxy-5-[[7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-4-[3-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-oxopropyl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[1-carboxy-5-[[7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-4-[3-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-oxopropyl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NC(CCCCNC(=O)CCC(CCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)(CCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)NC(=O)c1ccc(-n2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-5-[[7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-4-[3-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-oxopropyl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is HTZNLZSYNCPNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H84FN13O25/c59-28-7-8-34-32-72(71-70-34)35-14-12-33(13-15-35)48(82)69-58(25-22-42(73)60-29-4-1-9-36(49(83)84)63-55(95)66-39(52(89)90)16-19-45(76)77,26-23-43(74)61-30-5-2-10-37(50(85)86)64-56(96)67-40(53(91)92)17-20-46(78)79)27-24-44(75)62-31-6-3-11-38(51(87)88)65-57(97)68-41(54(93)94)18-21-47(80)81/h12-15,32,36-41H,1-11,16-31H2,(H,60,73)(H,61,74)(H,62,75)(H,69,82)(H,76,77)(H,78,79)(H,80,81)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H2,63,66,95)(H2,64,67,96)(H2,65,68,97).
What are the key properties of 2-[[1-carboxy-5-[[7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-4-[3-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-oxopropyl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
2-[[1-carboxy-5-[[7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-4-[3-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-oxopropyl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1382.37 g/mol, XLogP of 0.05, 51 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-5-[[7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-4-[3-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-oxopropyl]-4-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]-7-oxoheptanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 123273455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).