(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

C53H78FN11O20 — CID 155357887

IUPAC(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
SMILESCN(C(=O)N[C@@H](CCCCNC(=O)CCC(CCC(=O)NCCCCCC(=O)O)(CCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NC(=O)c1ccc(-n2cc(CCCF)nn2)cc1)C(=O)O)C(CCC(=O)O)C(=O)O
InChIInChI=1S/C53H78FN11O20/c1-64(39(50(82)83)19-21-45(73)74)52(85)60-37(48(78)79)12-5-8-31-57-42(68)24-27-53(25-22-40(66)55-29-6-2-3-13-43(69)70,61-46(75)33-14-16-35(17-15-33)65-32-34(62-63-65)10-9-28-54)26-23-41(67)56-30-7-4-11-36(47(76)77)58-51(84)59-38(49(80)81)18-20-44(71)72/h14-17,32,36-39H,2-13,18-31H2,1H3,(H,55,66)(H,56,67)(H,57,68)(H,60,85)(H,61,75)(H,69,70)(H,71,72)(H,73,74)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H2,58,59,84)/t36-,37-,38-,39?,53?/m0/s1
InChIKeyWWHBDZXIEUYXHS-AYNMNZLGSA-N
MW1208.26 g/mol
LogP1.80
Rot. Bonds45

About (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

(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 (PubChem CID 155357887) has the molecular formula C53H78FN11O20 and a molecular weight of 1208.26 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155357887
Molecular FormulaC53H78FN11O20
Molecular Weight1208.26 g/mol
Exact Mass1207.54
IUPAC Name(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
SMILESCN(C(=O)N[C@@H](CCCCNC(=O)CCC(CCC(=O)NCCCCCC(=O)O)(CCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NC(=O)c1ccc(-n2cc(CCCF)nn2)cc1)C(=O)O)C(CCC(=O)O)C(=O)O
InChIInChI=1S/C53H78FN11O20/c1-64(39(50(82)83)19-21-45(73)74)52(85)60-37(48(78)79)12-5-8-31-57-42(68)24-27-53(25-22-40(66)55-29-6-2-3-13-43(69)70,61-46(75)33-14-16-35(17-15-33)65-32-34(62-63-65)10-9-28-54)26-23-41(67)56-30-7-4-11-36(47(76)77)58-51(84)59-38(49(80)81)18-20-44(71)72/h14-17,32,36-39H,2-13,18-31H2,1H3,(H,55,66)(H,56,67)(H,57,68)(H,60,85)(H,61,75)(H,69,70)(H,71,72)(H,73,74)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H2,58,59,84)/t36-,37-,38-,39?,53?/m0/s1
InChIKeyWWHBDZXIEUYXHS-AYNMNZLGSA-N
XLogP1.80
TPSA481.68 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds45
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.26
LogP ≤ 51.80
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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-[[(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-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-[[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-[[(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-[[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]-methylcarbamoyl]amino]pentanedioic acid
CID 71275573
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-[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-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
2-[[5-[4-[6-[[4-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 144721884

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C(=O)N[C@@H](CCCCNC(=O)CCC(CCC(=O)NCCCCCC(=O)O)(CCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NC(=O)c1ccc(-n2cc(CCCF)nn2)cc1)C(=O)O)C(CCC(=O)O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is WWHBDZXIEUYXHS-AYNMNZLGSA-N. The full InChI is InChI=1S/C53H78FN11O20/c1-64(39(50(82)83)19-21-45(73)74)52(85)60-37(48(78)79)12-5-8-31-57-42(68)24-27-53(25-22-40(66)55-29-6-2-3-13-43(69)70,61-46(75)33-14-16-35(17-15-33)65-32-34(62-63-65)10-9-28-54)26-23-41(67)56-30-7-4-11-36(47(76)77)58-51(84)59-38(49(80)81)18-20-44(71)72/h14-17,32,36-39H,2-13,18-31H2,1H3,(H,55,66)(H,56,67)(H,57,68)(H,60,85)(H,61,75)(H,69,70)(H,71,72)(H,73,74)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H2,58,59,84)/t36-,37-,38-,39?,53?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1208.26 g/mol, XLogP of 1.80, 45 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155357887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).