(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

C43H46FN9O16 — CID 71511775

IUPAC(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
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)cc(-n3cc(CCCF)nn3)c2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C43H46FN9O16/c44-15-1-2-28-21-53(52-51-28)29-19-24(36(58)45-26-7-3-22(4-8-26)16-32(40(64)65)49-42(68)47-30(38(60)61)11-13-34(54)55)18-25(20-29)37(59)46-27-9-5-23(6-10-27)17-33(41(66)67)50-43(69)48-31(39(62)63)12-14-35(56)57/h3-10,18-21,30-33H,1-2,11-17H2,(H,45,58)(H,46,59)(H,54,55)(H,56,57)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H2,47,49,68)(H2,48,50,69)/t30-,31-,32-,33-/m0/s1
InChIKeyOTZXVWOICIESQA-YRCZKMHPSA-N
MW963.89 g/mol
LogP1.90
Rot. Bonds26

About (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

(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 (PubChem CID 71511775) has the molecular formula C43H46FN9O16 and a molecular weight of 963.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71511775
Molecular FormulaC43H46FN9O16
Molecular Weight963.89 g/mol
Exact Mass963.30
IUPAC Name(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
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)cc(-n3cc(CCCF)nn3)c2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C43H46FN9O16/c44-15-1-2-28-21-53(52-51-28)29-19-24(36(58)45-26-7-3-22(4-8-26)16-32(40(64)65)49-42(68)47-30(38(60)61)11-13-34(54)55)18-25(20-29)37(59)46-27-9-5-23(6-10-27)17-33(41(66)67)50-43(69)48-31(39(62)63)12-14-35(56)57/h3-10,18-21,30-33H,1-2,11-17H2,(H,45,58)(H,46,59)(H,54,55)(H,56,57)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H2,47,49,68)(H2,48,50,69)/t30-,31-,32-,33-/m0/s1
InChIKeyOTZXVWOICIESQA-YRCZKMHPSA-N
XLogP1.90
TPSA394.97 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.89
LogP ≤ 51.90
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Analyze (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 with MolForge

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Related Compounds

(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-[[(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]carbamoylamino]pentanedioic acid
CID 71275649
(2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid
CID 89418135
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
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
(2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 71275662
(2S)-2-[[(1S)-2-[4-[[4-[3-[4-[[4-[(2S)-2-(carbamoylamino)-2-carboxyethyl]phenyl]carbamoyl]piperazine-1-carbonyl]-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]benzoyl]piperazine-1-carbonyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid
CID 155358203
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
2-[[(1S)-1-carboxy-2-[4-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71271568
3-[4-[[3-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]-5-[[4-(2-carboxyethyl)phenyl]carbamoyl]benzoyl]amino]phenyl]-2-(carbamoylamino)propanoic acid;2-(carbamoylamino)pentanedioic acid
CID 144538766
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)cc(-n3cc(CCCF)nn3)c2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is OTZXVWOICIESQA-YRCZKMHPSA-N. The full InChI is InChI=1S/C43H46FN9O16/c44-15-1-2-28-21-53(52-51-28)29-19-24(36(58)45-26-7-3-22(4-8-26)16-32(40(64)65)49-42(68)47-30(38(60)61)11-13-34(54)55)18-25(20-29)37(59)46-27-9-5-23(6-10-27)17-33(41(66)67)50-43(69)48-31(39(62)63)12-14-35(56)57/h3-10,18-21,30-33H,1-2,11-17H2,(H,45,58)(H,46,59)(H,54,55)(H,56,57)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H2,47,49,68)(H2,48,50,69)/t30-,31-,32-,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 963.89 g/mol, XLogP of 1.90, 26 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71511775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).