(2S)-5-[6-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid

C28H32F3N9O4 — CID 162614278

IUPAC(2S)-5-[6-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(CCC[C@H](C(=O)O)[C@H](Cc2ccc(C(F)(F)F)cc2)c2nn[nH]n2)cn1)c1nn[nH]n1
InChIInChI=1S/C28H32F3N9O4/c1-2-4-20(26(41)42)23(25-35-39-40-36-25)14-19-12-9-17(15-32-19)5-3-6-21(27(43)44)22(24-33-37-38-34-24)13-16-7-10-18(11-8-16)28(29,30)31/h7-12,15,20-23H,2-6,13-14H2,1H3,(H,41,42)(H,43,44)(H,33,34,37,38)(H,35,36,39,40)/t20-,21-,22-,23-/m0/s1
InChIKeyGXJRHTHFFYUMTD-MLCQCVOFSA-N
MW615.62 g/mol
LogP4.00
Rot. Bonds16

About (2S)-5-[6-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid

(2S)-5-[6-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid (PubChem CID 162614278) has the molecular formula C28H32F3N9O4 and a molecular weight of 615.62 g/mol. Its IUPAC name is (2S)-5-[6-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[6-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
PubChem CID162614278
Molecular FormulaC28H32F3N9O4
Molecular Weight615.62 g/mol
Exact Mass615.25
IUPAC Name(2S)-5-[6-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(CCC[C@H](C(=O)O)[C@H](Cc2ccc(C(F)(F)F)cc2)c2nn[nH]n2)cn1)c1nn[nH]n1
InChIInChI=1S/C28H32F3N9O4/c1-2-4-20(26(41)42)23(25-35-39-40-36-25)14-19-12-9-17(15-32-19)5-3-6-21(27(43)44)22(24-33-37-38-34-24)13-16-7-10-18(11-8-16)28(29,30)31/h7-12,15,20-23H,2-6,13-14H2,1H3,(H,41,42)(H,43,44)(H,33,34,37,38)(H,35,36,39,40)/t20-,21-,22-,23-/m0/s1
InChIKeyGXJRHTHFFYUMTD-MLCQCVOFSA-N
XLogP4.00
TPSA196.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.62
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-5-[6-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[6-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid?
The IUPAC name of (2S)-5-[6-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid (CID 162614278) is (2S)-5-[6-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid.
What is the SMILES notation for (2S)-5-[6-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid?
The canonical SMILES for (2S)-5-[6-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccc(CCC[C@H](C(=O)O)[C@H](Cc2ccc(C(F)(F)F)cc2)c2nn[nH]n2)cn1)c1nn[nH]n1.
What is the InChIKey of (2S)-5-[6-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid?
The InChIKey is GXJRHTHFFYUMTD-MLCQCVOFSA-N. The full InChI is InChI=1S/C28H32F3N9O4/c1-2-4-20(26(41)42)23(25-35-39-40-36-25)14-19-12-9-17(15-32-19)5-3-6-21(27(43)44)22(24-33-37-38-34-24)13-16-7-10-18(11-8-16)28(29,30)31/h7-12,15,20-23H,2-6,13-14H2,1H3,(H,41,42)(H,43,44)(H,33,34,37,38)(H,35,36,39,40)/t20-,21-,22-,23-/m0/s1.
What are the key properties of (2S)-5-[6-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid?
(2S)-5-[6-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid has a molecular weight of 615.62 g/mol, XLogP of 4.00, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[6-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid is sourced from PubChem (CID 162614278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).