(2S)-2-[(1S)-2-[4-[2-[[4-[1-[5-[4-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]piperidin-1-yl]methyl]phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C48H59N11O4S — CID 129273552

IUPAC(2S)-2-[(1S)-2-[4-[2-[[4-[1-[5-[4-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]piperidin-1-yl]methyl]phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(-c2cnc(N3CCCC(C4CCN(Cc5ccccc5-c5ccc(C[C@H](c6nn[nH]n6)[C@H](CCC)C(=O)O)cc5)CC4)C3)s2)cc1)c1nn[nH]n1
InChIInChI=1S/C48H59N11O4S/c1-3-8-39(46(60)61)41(44-50-54-55-51-44)26-31-13-17-34(18-14-31)38-12-6-5-10-37(38)29-58-24-21-33(22-25-58)36-11-7-23-59(30-36)48-49-28-43(64-48)35-19-15-32(16-20-35)27-42(45-52-56-57-53-45)40(9-4-2)47(62)63/h5-6,10,12-20,28,33,36,39-42H,3-4,7-9,11,21-27,29-30H2,1-2H3,(H,60,61)(H,62,63)(H,50,51,54,55)(H,52,53,56,57)/t36?,39-,40-,41-,42-/m0/s1
InChIKeyKBGHGCOIHVSUNS-UPLNGYDFSA-N
MW886.14 g/mol
LogP8.29
Rot. Bonds20

About (2S)-2-[(1S)-2-[4-[2-[[4-[1-[5-[4-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]piperidin-1-yl]methyl]phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-[4-[2-[[4-[1-[5-[4-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]piperidin-1-yl]methyl]phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 129273552) has the molecular formula C48H59N11O4S and a molecular weight of 886.14 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[4-[2-[[4-[1-[5-[4-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]piperidin-1-yl]methyl]phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[4-[2-[[4-[1-[5-[4-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]piperidin-1-yl]methyl]phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID129273552
Molecular FormulaC48H59N11O4S
Molecular Weight886.14 g/mol
Exact Mass885.45
IUPAC Name(2S)-2-[(1S)-2-[4-[2-[[4-[1-[5-[4-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]piperidin-1-yl]methyl]phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(-c2cnc(N3CCCC(C4CCN(Cc5ccccc5-c5ccc(C[C@H](c6nn[nH]n6)[C@H](CCC)C(=O)O)cc5)CC4)C3)s2)cc1)c1nn[nH]n1
InChIInChI=1S/C48H59N11O4S/c1-3-8-39(46(60)61)41(44-50-54-55-51-44)26-31-13-17-34(18-14-31)38-12-6-5-10-37(38)29-58-24-21-33(22-25-58)36-11-7-23-59(30-36)48-49-28-43(64-48)35-19-15-32(16-20-35)27-42(45-52-56-57-53-45)40(9-4-2)47(62)63/h5-6,10,12-20,28,33,36,39-42H,3-4,7-9,11,21-27,29-30H2,1-2H3,(H,60,61)(H,62,63)(H,50,51,54,55)(H,52,53,56,57)/t36?,39-,40-,41-,42-/m0/s1
InChIKeyKBGHGCOIHVSUNS-UPLNGYDFSA-N
XLogP8.29
TPSA202.89 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.14
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Launch Full Analysis

Related Compounds

4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid
CID 123953729
2-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123282195
(2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499854
(2S)-2-[(1Z,2S)-1-amino-1-(aminohydrazinylidene)-3-[4-(2-piperidin-1-yl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pentanoic acid
CID 144957833
(2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506245
2-[(1S)-2-(4-carbamoylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240231
(2S)-2-[2-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129264649
2-[2-[6-(1-methanimidoylpiperidin-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123908853
(2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499829
(2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499850
2-[2-[6-(1,1-dimethylpiperidin-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123968755
(3R)-3-[(1S)-2-[4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
CID 129264682

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[4-[2-[[4-[1-[5-[4-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]piperidin-1-yl]methyl]phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[4-[2-[[4-[1-[5-[4-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]piperidin-1-yl]methyl]phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 129273552) is (2S)-2-[(1S)-2-[4-[2-[[4-[1-[5-[4-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]piperidin-1-yl]methyl]phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[4-[2-[[4-[1-[5-[4-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]piperidin-1-yl]methyl]phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[4-[2-[[4-[1-[5-[4-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]piperidin-1-yl]methyl]phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccc(-c2cnc(N3CCCC(C4CCN(Cc5ccccc5-c5ccc(C[C@H](c6nn[nH]n6)[C@H](CCC)C(=O)O)cc5)CC4)C3)s2)cc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[4-[2-[[4-[1-[5-[4-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]piperidin-1-yl]methyl]phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is KBGHGCOIHVSUNS-UPLNGYDFSA-N. The full InChI is InChI=1S/C48H59N11O4S/c1-3-8-39(46(60)61)41(44-50-54-55-51-44)26-31-13-17-34(18-14-31)38-12-6-5-10-37(38)29-58-24-21-33(22-25-58)36-11-7-23-59(30-36)48-49-28-43(64-48)35-19-15-32(16-20-35)27-42(45-52-56-57-53-45)40(9-4-2)47(62)63/h5-6,10,12-20,28,33,36,39-42H,3-4,7-9,11,21-27,29-30H2,1-2H3,(H,60,61)(H,62,63)(H,50,51,54,55)(H,52,53,56,57)/t36?,39-,40-,41-,42-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[4-[2-[[4-[1-[5-[4-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]piperidin-1-yl]methyl]phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-[4-[2-[[4-[1-[5-[4-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]piperidin-1-yl]methyl]phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 886.14 g/mol, XLogP of 8.29, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[4-[2-[[4-[1-[5-[4-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]piperidin-1-yl]methyl]phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 129273552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).