2-[[(1S)-1-carboxy-2-[1-[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid

C27H33FN6O10 — CID 122617061

IUPAC2-[[(1S)-1-carboxy-2-[1-[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)N[C@@H](CC1CCN(C(=O)c2cc(C(=O)O)cc(-n3cc(CCCF)nn3)c2)CC1)C(=O)O)C(=O)O
InChIInChI=1S/C27H33FN6O10/c28-7-1-2-18-14-34(32-31-18)19-12-16(11-17(13-19)24(38)39)23(37)33-8-5-15(6-9-33)10-21(26(42)43)30-27(44)29-20(25(40)41)3-4-22(35)36/h11-15,20-21H,1-10H2,(H,35,36)(H,38,39)(H,40,41)(H,42,43)(H2,29,30,44)/t20?,21-/m0/s1
InChIKeyILTTVPBYVWFBIV-LBAQZLPGSA-N
MW620.59 g/mol
LogP1.18
Rot. Bonds15

About 2-[[(1S)-1-carboxy-2-[1-[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid

2-[[(1S)-1-carboxy-2-[1-[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid (PubChem CID 122617061) has the molecular formula C27H33FN6O10 and a molecular weight of 620.59 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-2-[1-[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-2-[1-[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid
PubChem CID122617061
Molecular FormulaC27H33FN6O10
Molecular Weight620.59 g/mol
Exact Mass620.22
IUPAC Name2-[[(1S)-1-carboxy-2-[1-[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)N[C@@H](CC1CCN(C(=O)c2cc(C(=O)O)cc(-n3cc(CCCF)nn3)c2)CC1)C(=O)O)C(=O)O
InChIInChI=1S/C27H33FN6O10/c28-7-1-2-18-14-34(32-31-18)19-12-16(11-17(13-19)24(38)39)23(37)33-8-5-15(6-9-33)10-21(26(42)43)30-27(44)29-20(25(40)41)3-4-22(35)36/h11-15,20-21H,1-10H2,(H,35,36)(H,38,39)(H,40,41)(H,42,43)(H2,29,30,44)/t20?,21-/m0/s1
InChIKeyILTTVPBYVWFBIV-LBAQZLPGSA-N
XLogP1.18
TPSA241.35 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.59
LogP ≤ 51.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

(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-[[(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-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71275726
(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
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-[[2-[1-[3-azido-5-[4-[2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidine-1-carbonyl]benzoyl]piperidin-4-yl]-1-carboxyethyl]carbamoylamino]pentanedioic acid
CID 155338498
(2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 71275662
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)-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-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-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
(2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71275649

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-2-[1-[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 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) is 2-[[(1S)-1-carboxy-2-[1-[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-2-[1-[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-2-[1-[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)N[C@@H](CC1CCN(C(=O)c2cc(C(=O)O)cc(-n3cc(CCCF)nn3)c2)CC1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-2-[1-[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid?
The InChIKey is ILTTVPBYVWFBIV-LBAQZLPGSA-N. The full InChI is InChI=1S/C27H33FN6O10/c28-7-1-2-18-14-34(32-31-18)19-12-16(11-17(13-19)24(38)39)23(37)33-8-5-15(6-9-33)10-21(26(42)43)30-27(44)29-20(25(40)41)3-4-22(35)36/h11-15,20-21H,1-10H2,(H,35,36)(H,38,39)(H,40,41)(H,42,43)(H2,29,30,44)/t20?,21-/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxy-2-[1-[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid?
2-[[(1S)-1-carboxy-2-[1-[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid has a molecular weight of 620.59 g/mol, XLogP of 1.18, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-2-[1-[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 122617061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).