(3S)-3-[(1S)-2-[4-(2-aminoethoxy)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[5-(2-hydroxyethylamino)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one

C146H205N47O16 — CID 159682545

IUPAC(3S)-3-[(1S)-2-[4-(2-aminoethoxy)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[5-(2-hydroxyethylamino)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCC(=O)[C@@H](CC(C)C)[C@H](Cc1ccc(NCCO)nc1)c1nn[nH]n1.CC(=O)[C@@H](CC(C)C)[C@H](Cc1ccc(OCCN)cc1)c1nn[nH]n1.CC(=O)[C@@H](CC(C)C)[C@H](Cc1ccc2cc(NCCO)cnc2c1)c1nn[nH]n1.CCC[C@H](C(C)=O)[C@H](Cc1ccc(NCCO)cn1)c1nn[nH]n1.CCC[C@H](C(C)=O)[C@H](Cc1ccc(NCCO)nc1)c1nn[nH]n1.CCC[C@H](C(C)=O)[C@H](Cc1ccc(NCc2ccc(O)cc2)nc1)c1nn[nH]n1.CCC[C@H](C(C)=O)[C@H](Cc1ccc(OCCN)nc1)c1nn[nH]n1.CCC[C@H](C(C)=O)[C@H](Cc1ccc(Oc2ccc(CN)cc2)nc1)c1nn[nH]n1
InChIInChI=1S/C21H28N6O2.2C21H26N6O2.C18H27N5O2.C17H26N6O2.3C16H24N6O2/c1-13(2)8-18(14(3)29)19(21-24-26-27-25-21)9-15-4-5-16-11-17(22-6-7-28)12-23-20(16)10-15;1-3-4-18(14(2)28)19(21-24-26-27-25-21)11-16-7-10-20(23-13-16)29-17-8-5-15(12-22)6-9-17;1-3-4-18(14(2)28)19(21-24-26-27-25-21)11-16-7-10-20(23-13-16)22-12-15-5-8-17(29)9-6-15;1-12(2)10-16(13(3)24)17(18-20-22-23-21-18)11-14-4-6-15(7-5-14)25-9-8-19;1-11(2)8-14(12(3)25)15(17-20-22-23-21-17)9-13-4-5-16(19-10-13)18-6-7-24;1-3-4-14(11(2)24)15(16-19-21-22-20-16)9-12-5-6-13(10-18-12)17-7-8-23;1-3-4-13(11(2)23)14(16-19-21-22-20-16)9-12-5-6-15(18-10-12)24-8-7-17;1-3-4-13(11(2)24)14(16-19-21-22-20-16)9-12-5-6-15(18-10-12)17-7-8-23/h4-5,10-13,18-19,22,28H,6-9H2,1-3H3,(H,24,25,26,27);5-10,13,18-19H,3-4,11-12,22H2,1-2H3,(H,24,25,26,27);5-10,13,18-19,29H,3-4,11-12H2,1-2H3,(H,22,23)(H,24,25,26,27);4-7,12,16-17H,8-11,19H2,1-3H3,(H,20,21,22,23);4-5,10-11,14-15,24H,6-9H2,1-3H3,(H,18,19)(H,20,21,22,23);5-6,10,14-15,17,23H,3-4,7-9H2,1-2H3,(H,19,20,21,22);5-6,10,13-14H,3-4,7-9,17H2,1-2H3,(H,19,20,21,22);5-6,10,13-14,23H,3-4,7-9H2,1-2H3,(H,17,18)(H,19,20,21,22)/t3*18-,19+;16-,17+;2*14-,15+;2*13-,14+/m11111111/s1
InChIKeyMVJQXVXCXZFYRP-VHFGRFQNSA-N
MW2874.56 g/mol
LogP16.77
Rot. Bonds80

About (3S)-3-[(1S)-2-[4-(2-aminoethoxy)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[5-(2-hydroxyethylamino)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one

(3S)-3-[(1S)-2-[4-(2-aminoethoxy)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[5-(2-hydroxyethylamino)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (PubChem CID 159682545) has the molecular formula C146H205N47O16 and a molecular weight of 2874.56 g/mol. Its IUPAC name is (3S)-3-[(1S)-2-[4-(2-aminoethoxy)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[5-(2-hydroxyethylamino)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-2-[4-(2-aminoethoxy)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[5-(2-hydroxyethylamino)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
PubChem CID159682545
Molecular FormulaC146H205N47O16
Molecular Weight2874.56 g/mol
Exact Mass2872.67
IUPAC Name(3S)-3-[(1S)-2-[4-(2-aminoethoxy)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[5-(2-hydroxyethylamino)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCC(=O)[C@@H](CC(C)C)[C@H](Cc1ccc(NCCO)nc1)c1nn[nH]n1.CC(=O)[C@@H](CC(C)C)[C@H](Cc1ccc(OCCN)cc1)c1nn[nH]n1.CC(=O)[C@@H](CC(C)C)[C@H](Cc1ccc2cc(NCCO)cnc2c1)c1nn[nH]n1.CCC[C@H](C(C)=O)[C@H](Cc1ccc(NCCO)cn1)c1nn[nH]n1.CCC[C@H](C(C)=O)[C@H](Cc1ccc(NCCO)nc1)c1nn[nH]n1.CCC[C@H](C(C)=O)[C@H](Cc1ccc(NCc2ccc(O)cc2)nc1)c1nn[nH]n1.CCC[C@H](C(C)=O)[C@H](Cc1ccc(OCCN)nc1)c1nn[nH]n1.CCC[C@H](C(C)=O)[C@H](Cc1ccc(Oc2ccc(CN)cc2)nc1)c1nn[nH]n1
InChIInChI=1S/C21H28N6O2.2C21H26N6O2.C18H27N5O2.C17H26N6O2.3C16H24N6O2/c1-13(2)8-18(14(3)29)19(21-24-26-27-25-21)9-15-4-5-16-11-17(22-6-7-28)12-23-20(16)10-15;1-3-4-18(14(2)28)19(21-24-26-27-25-21)11-16-7-10-20(23-13-16)29-17-8-5-15(12-22)6-9-17;1-3-4-18(14(2)28)19(21-24-26-27-25-21)11-16-7-10-20(23-13-16)22-12-15-5-8-17(29)9-6-15;1-12(2)10-16(13(3)24)17(18-20-22-23-21-18)11-14-4-6-15(7-5-14)25-9-8-19;1-11(2)8-14(12(3)25)15(17-20-22-23-21-17)9-13-4-5-16(19-10-13)18-6-7-24;1-3-4-14(11(2)24)15(16-19-21-22-20-16)9-12-5-6-13(10-18-12)17-7-8-23;1-3-4-13(11(2)23)14(16-19-21-22-20-16)9-12-5-6-15(18-10-12)24-8-7-17;1-3-4-13(11(2)24)14(16-19-21-22-20-16)9-12-5-6-15(18-10-12)17-7-8-23/h4-5,10-13,18-19,22,28H,6-9H2,1-3H3,(H,24,25,26,27);5-10,13,18-19H,3-4,11-12,22H2,1-2H3,(H,24,25,26,27);5-10,13,18-19,29H,3-4,11-12H2,1-2H3,(H,22,23)(H,24,25,26,27);4-7,12,16-17H,8-11,19H2,1-3H3,(H,20,21,22,23);4-5,10-11,14-15,24H,6-9H2,1-3H3,(H,18,19)(H,20,21,22,23);5-6,10,14-15,17,23H,3-4,7-9H2,1-2H3,(H,19,20,21,22);5-6,10,13-14H,3-4,7-9,17H2,1-2H3,(H,19,20,21,22);5-6,10,13-14,23H,3-4,7-9H2,1-2H3,(H,17,18)(H,19,20,21,22)/t3*18-,19+;16-,17+;2*14-,15+;2*13-,14+/m11111111/s1
InChIKeyMVJQXVXCXZFYRP-VHFGRFQNSA-N
XLogP16.77
TPSA929.52 Ų
H-Bond Donors21
H-Bond Acceptors55
Rotatable Bonds80
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002874.56
LogP ≤ 516.77
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1055

Analyze (3S)-3-[(1S)-2-[4-(2-aminoethoxy)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[5-(2-hydroxyethylamino)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-2-[4-(2-aminoethoxy)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[5-(2-hydroxyethylamino)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The IUPAC name of (3S)-3-[(1S)-2-[4-(2-aminoethoxy)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[5-(2-hydroxyethylamino)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (CID 159682545) is (3S)-3-[(1S)-2-[4-(2-aminoethoxy)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[5-(2-hydroxyethylamino)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.
What is the SMILES notation for (3S)-3-[(1S)-2-[4-(2-aminoethoxy)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[5-(2-hydroxyethylamino)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The canonical SMILES for (3S)-3-[(1S)-2-[4-(2-aminoethoxy)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[5-(2-hydroxyethylamino)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is CC(=O)[C@@H](CC(C)C)[C@H](Cc1ccc(NCCO)nc1)c1nn[nH]n1.CC(=O)[C@@H](CC(C)C)[C@H](Cc1ccc(OCCN)cc1)c1nn[nH]n1.CC(=O)[C@@H](CC(C)C)[C@H](Cc1ccc2cc(NCCO)cnc2c1)c1nn[nH]n1.CCC[C@H](C(C)=O)[C@H](Cc1ccc(NCCO)cn1)c1nn[nH]n1.CCC[C@H](C(C)=O)[C@H](Cc1ccc(NCCO)nc1)c1nn[nH]n1.CCC[C@H](C(C)=O)[C@H](Cc1ccc(NCc2ccc(O)cc2)nc1)c1nn[nH]n1.CCC[C@H](C(C)=O)[C@H](Cc1ccc(OCCN)nc1)c1nn[nH]n1.CCC[C@H](C(C)=O)[C@H](Cc1ccc(Oc2ccc(CN)cc2)nc1)c1nn[nH]n1.
What is the InChIKey of (3S)-3-[(1S)-2-[4-(2-aminoethoxy)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[5-(2-hydroxyethylamino)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The InChIKey is MVJQXVXCXZFYRP-VHFGRFQNSA-N. The full InChI is InChI=1S/C21H28N6O2.2C21H26N6O2.C18H27N5O2.C17H26N6O2.3C16H24N6O2/c1-13(2)8-18(14(3)29)19(21-24-26-27-25-21)9-15-4-5-16-11-17(22-6-7-28)12-23-20(16)10-15;1-3-4-18(14(2)28)19(21-24-26-27-25-21)11-16-7-10-20(23-13-16)29-17-8-5-15(12-22)6-9-17;1-3-4-18(14(2)28)19(21-24-26-27-25-21)11-16-7-10-20(23-13-16)22-12-15-5-8-17(29)9-6-15;1-12(2)10-16(13(3)24)17(18-20-22-23-21-18)11-14-4-6-15(7-5-14)25-9-8-19;1-11(2)8-14(12(3)25)15(17-20-22-23-21-17)9-13-4-5-16(19-10-13)18-6-7-24;1-3-4-14(11(2)24)15(16-19-21-22-20-16)9-12-5-6-13(10-18-12)17-7-8-23;1-3-4-13(11(2)23)14(16-19-21-22-20-16)9-12-5-6-15(18-10-12)24-8-7-17;1-3-4-13(11(2)24)14(16-19-21-22-20-16)9-12-5-6-15(18-10-12)17-7-8-23/h4-5,10-13,18-19,22,28H,6-9H2,1-3H3,(H,24,25,26,27);5-10,13,18-19H,3-4,11-12,22H2,1-2H3,(H,24,25,26,27);5-10,13,18-19,29H,3-4,11-12H2,1-2H3,(H,22,23)(H,24,25,26,27);4-7,12,16-17H,8-11,19H2,1-3H3,(H,20,21,22,23);4-5,10-11,14-15,24H,6-9H2,1-3H3,(H,18,19)(H,20,21,22,23);5-6,10,14-15,17,23H,3-4,7-9H2,1-2H3,(H,19,20,21,22);5-6,10,13-14H,3-4,7-9,17H2,1-2H3,(H,19,20,21,22);5-6,10,13-14,23H,3-4,7-9H2,1-2H3,(H,17,18)(H,19,20,21,22)/t3*18-,19+;16-,17+;2*14-,15+;2*13-,14+/m11111111/s1.
What are the key properties of (3S)-3-[(1S)-2-[4-(2-aminoethoxy)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[5-(2-hydroxyethylamino)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
(3S)-3-[(1S)-2-[4-(2-aminoethoxy)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[5-(2-hydroxyethylamino)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one has a molecular weight of 2874.56 g/mol, XLogP of 16.77, 80 rotatable bonds, 21 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-2-[4-(2-aminoethoxy)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-(2-aminoethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-[4-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[5-(2-hydroxyethylamino)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one;(3S)-3-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one;(3S)-3-[(1S)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is sourced from PubChem (CID 159682545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).