(3R)-3-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;3-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;(3R)-3-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(3R)-4,4-dimethyl-3-[(1S)-2-(4-pyrrolidin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;4,4-dimethyl-3-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;(3R)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C136H195Br2N43O12S2 — CID 162138581

IUPAC(3R)-3-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;3-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;(3R)-3-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(3R)-4,4-dimethyl-3-[(1S)-2-(4-pyrrolidin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;4,4-dimethyl-3-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;(3R)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESC=C(O)C([C@H](Cc1ccc(Br)s1)c1nn[nH]n1)C(C)(C)C.C=C(O)C([C@H](Cc1ccc(C2CCNC2)nc1)c1nn[nH]n1)C(C)(C)C.C=C(O)[C@H]([C@H](Cc1ccc(C2=CCNC2)nc1)c1nn[nH]n1)C(C)(C)C.C=C(O)[C@H]([C@H](Cc1ccc(C2CCNC2)cc1)c1nn[nH]n1)C(C)(C)C.C=C(O)[C@H]([C@H](Cc1ccc(NCCN)nc1)c1nn[nH]n1)C(C)(C)C.C=C(O)[C@H]([C@H](Cc1ccc(NCCO)nc1)c1nn[nH]n1)C(C)(C)C.CCC[C@H](C(=O)O)[C@H](Cc1ccc(Br)s1)c1nn[nH]n1.CCC[C@H](C(=O)O)[C@H](Cc1ccc(C2(O)CCNC2)cc1)c1nn[nH]n1
InChIInChI=1S/C20H29N5O.C19H28N6O.C19H26N6O.C18H25N5O3.C17H27N7O.C17H26N6O2.C14H19BrN4OS.C12H15BrN4O2S/c1-13(26)18(20(2,3)4)17(19-22-24-25-23-19)11-14-5-7-15(8-6-14)16-9-10-21-12-16;2*1-12(26)17(19(2,3)4)15(18-22-24-25-23-18)9-13-5-6-16(21-10-13)14-7-8-20-11-14;1-2-3-14(17(24)25)15(16-20-22-23-21-16)10-12-4-6-13(7-5-12)18(26)8-9-19-11-18;1-11(25)15(17(2,3)4)13(16-21-23-24-22-16)9-12-5-6-14(20-10-12)19-8-7-18;1-11(25)15(17(2,3)4)13(16-20-22-23-21-16)9-12-5-6-14(19-10-12)18-7-8-24;1-8(20)12(14(2,3)4)10(13-16-18-19-17-13)7-9-5-6-11(15)21-9;1-2-3-8(12(18)19)9(11-14-16-17-15-11)6-7-4-5-10(13)20-7/h5-8,16-18,21,26H,1,9-12H2,2-4H3,(H,22,23,24,25);5-6,10,14-15,17,20,26H,1,7-9,11H2,2-4H3,(H,22,23,24,25);5-7,10,15,17,20,26H,1,8-9,11H2,2-4H3,(H,22,23,24,25);4-7,14-15,19,26H,2-3,8-11H2,1H3,(H,24,25)(H,20,21,22,23);5-6,10,13,15,25H,1,7-9,18H2,2-4H3,(H,19,20)(H,21,22,23,24);5-6,10,13,15,24-25H,1,7-9H2,2-4H3,(H,18,19)(H,20,21,22,23);5-6,10,12,20H,1,7H2,2-4H3,(H,16,17,18,19);4-5,8-9H,2-3,6H2,1H3,(H,18,19)(H,14,15,16,17)/t16?,17-,18+;14?,15-,17?;15-,17+;14-,15-,18?;2*13-,15+;10-,12?;8-,9-/m00000000/s1
InChIKeyZJPWYRNPKVVQCX-SUHTUIDMSA-N
MW2848.29 g/mol
LogP20.94
Rot. Bonds54

About (3R)-3-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;3-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;(3R)-3-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(3R)-4,4-dimethyl-3-[(1S)-2-(4-pyrrolidin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;4,4-dimethyl-3-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;(3R)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(3R)-3-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;3-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;(3R)-3-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(3R)-4,4-dimethyl-3-[(1S)-2-(4-pyrrolidin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;4,4-dimethyl-3-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;(3R)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 162138581) has the molecular formula C136H195Br2N43O12S2 and a molecular weight of 2848.29 g/mol. Its IUPAC name is (3R)-3-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;3-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;(3R)-3-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(3R)-4,4-dimethyl-3-[(1S)-2-(4-pyrrolidin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;4,4-dimethyl-3-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;(3R)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;3-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;(3R)-3-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(3R)-4,4-dimethyl-3-[(1S)-2-(4-pyrrolidin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;4,4-dimethyl-3-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;(3R)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID162138581
Molecular FormulaC136H195Br2N43O12S2
Molecular Weight2848.29 g/mol
Exact Mass2844.38
IUPAC Name(3R)-3-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;3-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;(3R)-3-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(3R)-4,4-dimethyl-3-[(1S)-2-(4-pyrrolidin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;4,4-dimethyl-3-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;(3R)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESC=C(O)C([C@H](Cc1ccc(Br)s1)c1nn[nH]n1)C(C)(C)C.C=C(O)C([C@H](Cc1ccc(C2CCNC2)nc1)c1nn[nH]n1)C(C)(C)C.C=C(O)[C@H]([C@H](Cc1ccc(C2=CCNC2)nc1)c1nn[nH]n1)C(C)(C)C.C=C(O)[C@H]([C@H](Cc1ccc(C2CCNC2)cc1)c1nn[nH]n1)C(C)(C)C.C=C(O)[C@H]([C@H](Cc1ccc(NCCN)nc1)c1nn[nH]n1)C(C)(C)C.C=C(O)[C@H]([C@H](Cc1ccc(NCCO)nc1)c1nn[nH]n1)C(C)(C)C.CCC[C@H](C(=O)O)[C@H](Cc1ccc(Br)s1)c1nn[nH]n1.CCC[C@H](C(=O)O)[C@H](Cc1ccc(C2(O)CCNC2)cc1)c1nn[nH]n1
InChIInChI=1S/C20H29N5O.C19H28N6O.C19H26N6O.C18H25N5O3.C17H27N7O.C17H26N6O2.C14H19BrN4OS.C12H15BrN4O2S/c1-13(26)18(20(2,3)4)17(19-22-24-25-23-19)11-14-5-7-15(8-6-14)16-9-10-21-12-16;2*1-12(26)17(19(2,3)4)15(18-22-24-25-23-18)9-13-5-6-16(21-10-13)14-7-8-20-11-14;1-2-3-14(17(24)25)15(16-20-22-23-21-16)10-12-4-6-13(7-5-12)18(26)8-9-19-11-18;1-11(25)15(17(2,3)4)13(16-21-23-24-22-16)9-12-5-6-14(20-10-12)19-8-7-18;1-11(25)15(17(2,3)4)13(16-20-22-23-21-16)9-12-5-6-14(19-10-12)18-7-8-24;1-8(20)12(14(2,3)4)10(13-16-18-19-17-13)7-9-5-6-11(15)21-9;1-2-3-8(12(18)19)9(11-14-16-17-15-11)6-7-4-5-10(13)20-7/h5-8,16-18,21,26H,1,9-12H2,2-4H3,(H,22,23,24,25);5-6,10,14-15,17,20,26H,1,7-9,11H2,2-4H3,(H,22,23,24,25);5-7,10,15,17,20,26H,1,8-9,11H2,2-4H3,(H,22,23,24,25);4-7,14-15,19,26H,2-3,8-11H2,1H3,(H,24,25)(H,20,21,22,23);5-6,10,13,15,25H,1,7-9,18H2,2-4H3,(H,19,20)(H,21,22,23,24);5-6,10,13,15,24-25H,1,7-9H2,2-4H3,(H,18,19)(H,20,21,22,23);5-6,10,12,20H,1,7H2,2-4H3,(H,16,17,18,19);4-5,8-9H,2-3,6H2,1H3,(H,18,19)(H,14,15,16,17)/t16?,17-,18+;14?,15-,17?;15-,17+;14-,15-,18?;2*13-,15+;10-,12?;8-,9-/m00000000/s1
InChIKeyZJPWYRNPKVVQCX-SUHTUIDMSA-N
XLogP20.94
TPSA821.88 Ų
H-Bond Donors25
H-Bond Acceptors47
Rotatable Bonds54
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002848.29
LogP ≤ 520.94
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (3R)-3-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;3-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;(3R)-3-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(3R)-4,4-dimethyl-3-[(1S)-2-(4-pyrrolidin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;4,4-dimethyl-3-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;(3R)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;3-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;(3R)-3-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(3R)-4,4-dimethyl-3-[(1S)-2-(4-pyrrolidin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;4,4-dimethyl-3-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;(3R)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (3R)-3-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;3-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;(3R)-3-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(3R)-4,4-dimethyl-3-[(1S)-2-(4-pyrrolidin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;4,4-dimethyl-3-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;(3R)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 162138581) is (3R)-3-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;3-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;(3R)-3-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(3R)-4,4-dimethyl-3-[(1S)-2-(4-pyrrolidin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;4,4-dimethyl-3-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;(3R)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (3R)-3-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;3-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;(3R)-3-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(3R)-4,4-dimethyl-3-[(1S)-2-(4-pyrrolidin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;4,4-dimethyl-3-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;(3R)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (3R)-3-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;3-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;(3R)-3-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(3R)-4,4-dimethyl-3-[(1S)-2-(4-pyrrolidin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;4,4-dimethyl-3-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;(3R)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is C=C(O)C([C@H](Cc1ccc(Br)s1)c1nn[nH]n1)C(C)(C)C.C=C(O)C([C@H](Cc1ccc(C2CCNC2)nc1)c1nn[nH]n1)C(C)(C)C.C=C(O)[C@H]([C@H](Cc1ccc(C2=CCNC2)nc1)c1nn[nH]n1)C(C)(C)C.C=C(O)[C@H]([C@H](Cc1ccc(C2CCNC2)cc1)c1nn[nH]n1)C(C)(C)C.C=C(O)[C@H]([C@H](Cc1ccc(NCCN)nc1)c1nn[nH]n1)C(C)(C)C.C=C(O)[C@H]([C@H](Cc1ccc(NCCO)nc1)c1nn[nH]n1)C(C)(C)C.CCC[C@H](C(=O)O)[C@H](Cc1ccc(Br)s1)c1nn[nH]n1.CCC[C@H](C(=O)O)[C@H](Cc1ccc(C2(O)CCNC2)cc1)c1nn[nH]n1.
What is the InChIKey of (3R)-3-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;3-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;(3R)-3-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(3R)-4,4-dimethyl-3-[(1S)-2-(4-pyrrolidin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;4,4-dimethyl-3-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;(3R)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is ZJPWYRNPKVVQCX-SUHTUIDMSA-N. The full InChI is InChI=1S/C20H29N5O.C19H28N6O.C19H26N6O.C18H25N5O3.C17H27N7O.C17H26N6O2.C14H19BrN4OS.C12H15BrN4O2S/c1-13(26)18(20(2,3)4)17(19-22-24-25-23-19)11-14-5-7-15(8-6-14)16-9-10-21-12-16;2*1-12(26)17(19(2,3)4)15(18-22-24-25-23-18)9-13-5-6-16(21-10-13)14-7-8-20-11-14;1-2-3-14(17(24)25)15(16-20-22-23-21-16)10-12-4-6-13(7-5-12)18(26)8-9-19-11-18;1-11(25)15(17(2,3)4)13(16-21-23-24-22-16)9-12-5-6-14(20-10-12)19-8-7-18;1-11(25)15(17(2,3)4)13(16-20-22-23-21-16)9-12-5-6-14(19-10-12)18-7-8-24;1-8(20)12(14(2,3)4)10(13-16-18-19-17-13)7-9-5-6-11(15)21-9;1-2-3-8(12(18)19)9(11-14-16-17-15-11)6-7-4-5-10(13)20-7/h5-8,16-18,21,26H,1,9-12H2,2-4H3,(H,22,23,24,25);5-6,10,14-15,17,20,26H,1,7-9,11H2,2-4H3,(H,22,23,24,25);5-7,10,15,17,20,26H,1,8-9,11H2,2-4H3,(H,22,23,24,25);4-7,14-15,19,26H,2-3,8-11H2,1H3,(H,24,25)(H,20,21,22,23);5-6,10,13,15,25H,1,7-9,18H2,2-4H3,(H,19,20)(H,21,22,23,24);5-6,10,13,15,24-25H,1,7-9H2,2-4H3,(H,18,19)(H,20,21,22,23);5-6,10,12,20H,1,7H2,2-4H3,(H,16,17,18,19);4-5,8-9H,2-3,6H2,1H3,(H,18,19)(H,14,15,16,17)/t16?,17-,18+;14?,15-,17?;15-,17+;14-,15-,18?;2*13-,15+;10-,12?;8-,9-/m00000000/s1.
What are the key properties of (3R)-3-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;3-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;(3R)-3-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(3R)-4,4-dimethyl-3-[(1S)-2-(4-pyrrolidin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;4,4-dimethyl-3-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;(3R)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(3R)-3-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;3-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;(3R)-3-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(3R)-4,4-dimethyl-3-[(1S)-2-(4-pyrrolidin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;4,4-dimethyl-3-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;(3R)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 2848.29 g/mol, XLogP of 20.94, 54 rotatable bonds, 25 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;3-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-(5-bromothiophen-2-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;(3R)-3-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(3R)-4,4-dimethyl-3-[(1S)-2-(4-pyrrolidin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;4,4-dimethyl-3-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pent-1-en-2-ol;(3R)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4,4-dimethylpent-1-en-2-ol;(2S)-2-[(1S)-2-[4-(3-hydroxypyrrolidin-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 162138581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).