(3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-tert-butyl-5-(trifluoromethyl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-(4-ethyloxan-4-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-[4-(hydroxymethyl)oxan-4-yl]phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;bis((3S)-3-[3-chloro-5-(2-methylbutan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid)

C182H219Cl4F3N18O39 — CID 158985506

IUPAC(3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-tert-butyl-5-(trifluoromethyl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-(4-ethyloxan-4-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-[4-(hydroxymethyl)oxan-4-yl]phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;bis((3S)-3-[3-chloro-5-(2-methylbutan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid)
SMILESCC(C)(C)c1cc(-c2cccnc2)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cc(O)cc(CC3=NCC(O)CC3)c2)c1.CC(C)(C)c1cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cc(O)cc(CC3=NCC(O)CN3)c2)cc(C(F)(F)F)c1.CCC(C)(C)c1cc(Cl)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cc(O)cc(CC3=NCC(O)CN3)c2)c1.CCC(C)(C)c1cc(Cl)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cc(O)cc(CC3=NCC(O)CN3)c2)c1.CCC1(c2cc(Cl)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c3cc(O)cc(CC4=NCC(O)CN4)c3)c2)CCOCC1.O=C(O)C[C@H](CC(=O)CNC(=O)c1cc(O)cc(CC2=NCC(O)CN2)c1)c1cc(Cl)cc(C2(CO)CCOCC2)c1
InChIInChI=1S/C34H39N3O6.C31H38ClN3O7.C30H36ClN3O8.2C29H36ClN3O6.C29H34F3N3O6/c1-34(2,3)27-13-23(22-5-4-8-35-18-22)12-24(14-27)25(17-32(41)42)15-31(40)20-37-33(43)26-9-21(11-30(39)16-26)10-28-6-7-29(38)19-36-28;1-2-31(3-5-42-6-4-31)23-10-20(11-24(32)15-23)21(14-29(39)40)12-26(37)16-35-30(41)22-7-19(8-25(36)13-22)9-28-33-17-27(38)18-34-28;31-23-9-19(8-22(13-23)30(17-35)1-3-42-4-2-30)20(12-28(39)40)10-25(37)14-34-29(41)21-5-18(6-24(36)11-21)7-27-32-15-26(38)16-33-27;2*1-4-29(2,3)21-8-18(9-22(30)13-21)19(12-27(37)38)10-24(35)14-33-28(39)20-5-17(6-23(34)11-20)7-26-31-15-25(36)16-32-26;1-28(2,3)20-7-17(8-21(12-20)29(30,31)32)18(11-26(39)40)9-23(37)13-35-27(41)19-4-16(5-22(36)10-19)6-25-33-14-24(38)15-34-25/h4-5,8-9,11-14,16,18,25,29,38-39H,6-7,10,15,17,19-20H2,1-3H3,(H,37,43)(H,41,42);7-8,10-11,13,15,21,27,36,38H,2-6,9,12,14,16-18H2,1H3,(H,33,34)(H,35,41)(H,39,40);5-6,8-9,11,13,20,26,35-36,38H,1-4,7,10,12,14-17H2,(H,32,33)(H,34,41)(H,39,40);2*5-6,8-9,11,13,19,25,34,36H,4,7,10,12,14-16H2,1-3H3,(H,31,32)(H,33,39)(H,37,38);4-5,7-8,10,12,18,24,36,38H,6,9,11,13-15H2,1-3H3,(H,33,34)(H,35,41)(H,39,40)/t25-,29?;21-;20-;2*19-;18-/m000000/s1
InChIKeyJPNFUOWLPWBUIT-OOKVHESKSA-N
MW3481.65 g/mol
LogP20.87
Rot. Bonds69

About (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-tert-butyl-5-(trifluoromethyl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-(4-ethyloxan-4-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-[4-(hydroxymethyl)oxan-4-yl]phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;bis((3S)-3-[3-chloro-5-(2-methylbutan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid)

(3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-tert-butyl-5-(trifluoromethyl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-(4-ethyloxan-4-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-[4-(hydroxymethyl)oxan-4-yl]phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;bis((3S)-3-[3-chloro-5-(2-methylbutan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid) (PubChem CID 158985506) has the molecular formula C182H219Cl4F3N18O39 and a molecular weight of 3481.65 g/mol. Its IUPAC name is (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-tert-butyl-5-(trifluoromethyl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-(4-ethyloxan-4-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-[4-(hydroxymethyl)oxan-4-yl]phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;bis((3S)-3-[3-chloro-5-(2-methylbutan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid).

Molecular Properties

Compound Name(3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-tert-butyl-5-(trifluoromethyl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-(4-ethyloxan-4-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-[4-(hydroxymethyl)oxan-4-yl]phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;bis((3S)-3-[3-chloro-5-(2-methylbutan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid)
PubChem CID158985506
Molecular FormulaC182H219Cl4F3N18O39
Molecular Weight3481.65 g/mol
Exact Mass3477.44
IUPAC Name(3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-tert-butyl-5-(trifluoromethyl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-(4-ethyloxan-4-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-[4-(hydroxymethyl)oxan-4-yl]phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;bis((3S)-3-[3-chloro-5-(2-methylbutan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid)
SMILESCC(C)(C)c1cc(-c2cccnc2)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cc(O)cc(CC3=NCC(O)CC3)c2)c1.CC(C)(C)c1cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cc(O)cc(CC3=NCC(O)CN3)c2)cc(C(F)(F)F)c1.CCC(C)(C)c1cc(Cl)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cc(O)cc(CC3=NCC(O)CN3)c2)c1.CCC(C)(C)c1cc(Cl)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cc(O)cc(CC3=NCC(O)CN3)c2)c1.CCC1(c2cc(Cl)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c3cc(O)cc(CC4=NCC(O)CN4)c3)c2)CCOCC1.O=C(O)C[C@H](CC(=O)CNC(=O)c1cc(O)cc(CC2=NCC(O)CN2)c1)c1cc(Cl)cc(C2(CO)CCOCC2)c1
InChIInChI=1S/C34H39N3O6.C31H38ClN3O7.C30H36ClN3O8.2C29H36ClN3O6.C29H34F3N3O6/c1-34(2,3)27-13-23(22-5-4-8-35-18-22)12-24(14-27)25(17-32(41)42)15-31(40)20-37-33(43)26-9-21(11-30(39)16-26)10-28-6-7-29(38)19-36-28;1-2-31(3-5-42-6-4-31)23-10-20(11-24(32)15-23)21(14-29(39)40)12-26(37)16-35-30(41)22-7-19(8-25(36)13-22)9-28-33-17-27(38)18-34-28;31-23-9-19(8-22(13-23)30(17-35)1-3-42-4-2-30)20(12-28(39)40)10-25(37)14-34-29(41)21-5-18(6-24(36)11-21)7-27-32-15-26(38)16-33-27;2*1-4-29(2,3)21-8-18(9-22(30)13-21)19(12-27(37)38)10-24(35)14-33-28(39)20-5-17(6-23(34)11-20)7-26-31-15-25(36)16-32-26;1-28(2,3)20-7-17(8-21(12-20)29(30,31)32)18(11-26(39)40)9-23(37)13-35-27(41)19-4-16(5-22(36)10-19)6-25-33-14-24(38)15-34-25/h4-5,8-9,11-14,16,18,25,29,38-39H,6-7,10,15,17,19-20H2,1-3H3,(H,37,43)(H,41,42);7-8,10-11,13,15,21,27,36,38H,2-6,9,12,14,16-18H2,1H3,(H,33,34)(H,35,41)(H,39,40);5-6,8-9,11,13,20,26,35-36,38H,1-4,7,10,12,14-17H2,(H,32,33)(H,34,41)(H,39,40);2*5-6,8-9,11,13,19,25,34,36H,4,7,10,12,14-16H2,1-3H3,(H,31,32)(H,33,39)(H,37,38);4-5,7-8,10,12,18,24,36,38H,6,9,11,13-15H2,1-3H3,(H,33,34)(H,35,41)(H,39,40)/t25-,29?;21-;20-;2*19-;18-/m000000/s1
InChIKeyJPNFUOWLPWBUIT-OOKVHESKSA-N
XLogP20.87
TPSA929.47 Ų
H-Bond Donors30
H-Bond Acceptors45
Rotatable Bonds69
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003481.65
LogP ≤ 520.87
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1045

Analyze (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-tert-butyl-5-(trifluoromethyl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-(4-ethyloxan-4-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-[4-(hydroxymethyl)oxan-4-yl]phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;bis((3S)-3-[3-chloro-5-(2-methylbutan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-tert-butyl-5-(trifluoromethyl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-(4-ethyloxan-4-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-[4-(hydroxymethyl)oxan-4-yl]phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;bis((3S)-3-[3-chloro-5-(2-methylbutan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid)?
The IUPAC name of (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-tert-butyl-5-(trifluoromethyl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-(4-ethyloxan-4-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-[4-(hydroxymethyl)oxan-4-yl]phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;bis((3S)-3-[3-chloro-5-(2-methylbutan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid) (CID 158985506) is (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-tert-butyl-5-(trifluoromethyl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-(4-ethyloxan-4-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-[4-(hydroxymethyl)oxan-4-yl]phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;bis((3S)-3-[3-chloro-5-(2-methylbutan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid).
What is the SMILES notation for (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-tert-butyl-5-(trifluoromethyl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-(4-ethyloxan-4-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-[4-(hydroxymethyl)oxan-4-yl]phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;bis((3S)-3-[3-chloro-5-(2-methylbutan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid)?
The canonical SMILES for (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-tert-butyl-5-(trifluoromethyl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-(4-ethyloxan-4-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-[4-(hydroxymethyl)oxan-4-yl]phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;bis((3S)-3-[3-chloro-5-(2-methylbutan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid) is CC(C)(C)c1cc(-c2cccnc2)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cc(O)cc(CC3=NCC(O)CC3)c2)c1.CC(C)(C)c1cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cc(O)cc(CC3=NCC(O)CN3)c2)cc(C(F)(F)F)c1.CCC(C)(C)c1cc(Cl)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cc(O)cc(CC3=NCC(O)CN3)c2)c1.CCC(C)(C)c1cc(Cl)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cc(O)cc(CC3=NCC(O)CN3)c2)c1.CCC1(c2cc(Cl)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c3cc(O)cc(CC4=NCC(O)CN4)c3)c2)CCOCC1.O=C(O)C[C@H](CC(=O)CNC(=O)c1cc(O)cc(CC2=NCC(O)CN2)c1)c1cc(Cl)cc(C2(CO)CCOCC2)c1.
What is the InChIKey of (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-tert-butyl-5-(trifluoromethyl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-(4-ethyloxan-4-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-[4-(hydroxymethyl)oxan-4-yl]phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;bis((3S)-3-[3-chloro-5-(2-methylbutan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid)?
The InChIKey is JPNFUOWLPWBUIT-OOKVHESKSA-N. The full InChI is InChI=1S/C34H39N3O6.C31H38ClN3O7.C30H36ClN3O8.2C29H36ClN3O6.C29H34F3N3O6/c1-34(2,3)27-13-23(22-5-4-8-35-18-22)12-24(14-27)25(17-32(41)42)15-31(40)20-37-33(43)26-9-21(11-30(39)16-26)10-28-6-7-29(38)19-36-28;1-2-31(3-5-42-6-4-31)23-10-20(11-24(32)15-23)21(14-29(39)40)12-26(37)16-35-30(41)22-7-19(8-25(36)13-22)9-28-33-17-27(38)18-34-28;31-23-9-19(8-22(13-23)30(17-35)1-3-42-4-2-30)20(12-28(39)40)10-25(37)14-34-29(41)21-5-18(6-24(36)11-21)7-27-32-15-26(38)16-33-27;2*1-4-29(2,3)21-8-18(9-22(30)13-21)19(12-27(37)38)10-24(35)14-33-28(39)20-5-17(6-23(34)11-20)7-26-31-15-25(36)16-32-26;1-28(2,3)20-7-17(8-21(12-20)29(30,31)32)18(11-26(39)40)9-23(37)13-35-27(41)19-4-16(5-22(36)10-19)6-25-33-14-24(38)15-34-25/h4-5,8-9,11-14,16,18,25,29,38-39H,6-7,10,15,17,19-20H2,1-3H3,(H,37,43)(H,41,42);7-8,10-11,13,15,21,27,36,38H,2-6,9,12,14,16-18H2,1H3,(H,33,34)(H,35,41)(H,39,40);5-6,8-9,11,13,20,26,35-36,38H,1-4,7,10,12,14-17H2,(H,32,33)(H,34,41)(H,39,40);2*5-6,8-9,11,13,19,25,34,36H,4,7,10,12,14-16H2,1-3H3,(H,31,32)(H,33,39)(H,37,38);4-5,7-8,10,12,18,24,36,38H,6,9,11,13-15H2,1-3H3,(H,33,34)(H,35,41)(H,39,40)/t25-,29?;21-;20-;2*19-;18-/m000000/s1.
What are the key properties of (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-tert-butyl-5-(trifluoromethyl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-(4-ethyloxan-4-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-[4-(hydroxymethyl)oxan-4-yl]phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;bis((3S)-3-[3-chloro-5-(2-methylbutan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid)?
(3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-tert-butyl-5-(trifluoromethyl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-(4-ethyloxan-4-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-[4-(hydroxymethyl)oxan-4-yl]phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;bis((3S)-3-[3-chloro-5-(2-methylbutan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid) has a molecular weight of 3481.65 g/mol, XLogP of 20.87, 69 rotatable bonds, 30 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-tert-butyl-5-(trifluoromethyl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-(4-ethyloxan-4-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-3-[3-chloro-5-[4-(hydroxymethyl)oxan-4-yl]phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;bis((3S)-3-[3-chloro-5-(2-methylbutan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid) is sourced from PubChem (CID 158985506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).