benzyl (3S)-3-[[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-4-methylpentanoate;[4-methoxy-1-[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxobutyl]-methylborinic acid;[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methyl-methylborinic acid;methyl (3S)-4-methyl-3-[[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-[(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)amino]hexan-2-yl]carbamoyl]pentanoate;[[(2R,5S)-2-methyl-4-oxo-5-[[(2S)-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoyl]amino]methylboronic acid

C144H196B3F6N11O34 — CID 161115675

IUPACbenzyl (3S)-3-[[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-4-methylpentanoate;[4-methoxy-1-[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxobutyl]-methylborinic acid;[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methyl-methylborinic acid;methyl (3S)-4-methyl-3-[[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-[(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)amino]hexan-2-yl]carbamoyl]pentanoate;[[(2R,5S)-2-methyl-4-oxo-5-[[(2S)-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoyl]amino]methylboronic acid
SMILESCC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](C)C(=O)NC(CCC(N)=O)C(O)C(F)(F)F.CC(C)[C@H](CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](C)C(=O)NCB(O)O.COC(=O)CCC(NC(=O)[C@H](C)CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)OC)C(C)C)B(C)O.COC(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](C)C(=O)NC(CCC(C)=O)C(O)C(F)(F)F)C(C)C.COC(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](C)C(=O)NCB(C)O)C(C)C
InChIInChI=1S/C33H39BN2O6.C33H42F3N3O7.C28H39F3N2O7.C27H41BN2O8.C23H35BN2O6/c1-22(2)28(20-30(37)27-16-14-26(15-17-27)25-12-8-5-9-13-25)33(40)36-29(19-24-10-6-4-7-11-24)31(38)18-23(3)32(39)35-21-34(41)42;1-20(2)24(18-29(42)46-19-23-12-8-5-9-13-23)32(45)39-26(17-22-10-6-4-7-11-22)27(40)16-21(3)31(44)38-25(14-15-28(37)41)30(43)33(34,35)36;1-16(2)20(15-24(36)40-5)27(39)33-22(14-19-9-7-6-8-10-19)23(35)13-17(3)26(38)32-21(12-11-18(4)34)25(37)28(29,30)31;1-17(2)20(16-25(33)38-6)27(35)29-21(15-19-10-8-7-9-11-19)22(31)14-18(3)26(34)30-23(28(4)36)12-13-24(32)37-5;1-15(2)18(13-21(28)32-5)23(30)26-19(12-17-9-7-6-8-10-17)20(27)11-16(3)22(29)25-14-24(4)31/h4-17,22-23,28-29,41-42H,18-21H2,1-3H3,(H,35,39)(H,36,40);4-13,20-21,24-26,30,43H,14-19H2,1-3H3,(H2,37,41)(H,38,44)(H,39,45);6-10,16-17,20-22,25,37H,11-15H2,1-5H3,(H,32,38)(H,33,39);7-11,17-18,20-21,23,36H,12-16H2,1-6H3,(H,29,35)(H,30,34);6-10,15-16,18-19,31H,11-14H2,1-5H3,(H,25,29)(H,26,30)/t23-,28+,29+;21-,24+,25?,26+,30?;17-,20+,21?,22+,25?;18-,20+,21+,23?;16-,18+,19+/m11111/s1
InChIKeyUKHAVWZLSFBJQL-IINKGRRNSA-N
MW2771.62 g/mol
LogP13.11
Rot. Bonds78

About benzyl (3S)-3-[[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-4-methylpentanoate;[4-methoxy-1-[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxobutyl]-methylborinic acid;[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methyl-methylborinic acid;methyl (3S)-4-methyl-3-[[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-[(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)amino]hexan-2-yl]carbamoyl]pentanoate;[[(2R,5S)-2-methyl-4-oxo-5-[[(2S)-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoyl]amino]methylboronic acid

benzyl (3S)-3-[[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-4-methylpentanoate;[4-methoxy-1-[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxobutyl]-methylborinic acid;[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methyl-methylborinic acid;methyl (3S)-4-methyl-3-[[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-[(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)amino]hexan-2-yl]carbamoyl]pentanoate;[[(2R,5S)-2-methyl-4-oxo-5-[[(2S)-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoyl]amino]methylboronic acid (PubChem CID 161115675) has the molecular formula C144H196B3F6N11O34 and a molecular weight of 2771.62 g/mol. Its IUPAC name is benzyl (3S)-3-[[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-4-methylpentanoate;[4-methoxy-1-[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxobutyl]-methylborinic acid;[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methyl-methylborinic acid;methyl (3S)-4-methyl-3-[[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-[(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)amino]hexan-2-yl]carbamoyl]pentanoate;[[(2R,5S)-2-methyl-4-oxo-5-[[(2S)-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoyl]amino]methylboronic acid.

Molecular Properties

Compound Namebenzyl (3S)-3-[[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-4-methylpentanoate;[4-methoxy-1-[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxobutyl]-methylborinic acid;[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methyl-methylborinic acid;methyl (3S)-4-methyl-3-[[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-[(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)amino]hexan-2-yl]carbamoyl]pentanoate;[[(2R,5S)-2-methyl-4-oxo-5-[[(2S)-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoyl]amino]methylboronic acid
PubChem CID161115675
Molecular FormulaC144H196B3F6N11O34
Molecular Weight2771.62 g/mol
Exact Mass2770.41
IUPAC Namebenzyl (3S)-3-[[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-4-methylpentanoate;[4-methoxy-1-[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxobutyl]-methylborinic acid;[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methyl-methylborinic acid;methyl (3S)-4-methyl-3-[[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-[(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)amino]hexan-2-yl]carbamoyl]pentanoate;[[(2R,5S)-2-methyl-4-oxo-5-[[(2S)-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoyl]amino]methylboronic acid
SMILESCC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](C)C(=O)NC(CCC(N)=O)C(O)C(F)(F)F.CC(C)[C@H](CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](C)C(=O)NCB(O)O.COC(=O)CCC(NC(=O)[C@H](C)CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)OC)C(C)C)B(C)O.COC(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](C)C(=O)NC(CCC(C)=O)C(O)C(F)(F)F)C(C)C.COC(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](C)C(=O)NCB(C)O)C(C)C
InChIInChI=1S/C33H39BN2O6.C33H42F3N3O7.C28H39F3N2O7.C27H41BN2O8.C23H35BN2O6/c1-22(2)28(20-30(37)27-16-14-26(15-17-27)25-12-8-5-9-13-25)33(40)36-29(19-24-10-6-4-7-11-24)31(38)18-23(3)32(39)35-21-34(41)42;1-20(2)24(18-29(42)46-19-23-12-8-5-9-13-23)32(45)39-26(17-22-10-6-4-7-11-22)27(40)16-21(3)31(44)38-25(14-15-28(37)41)30(43)33(34,35)36;1-16(2)20(15-24(36)40-5)27(39)33-22(14-19-9-7-6-8-10-19)23(35)13-17(3)26(38)32-21(12-11-18(4)34)25(37)28(29,30)31;1-17(2)20(16-25(33)38-6)27(35)29-21(15-19-10-8-7-9-11-19)22(31)14-18(3)26(34)30-23(28(4)36)12-13-24(32)37-5;1-15(2)18(13-21(28)32-5)23(30)26-19(12-17-9-7-6-8-10-17)20(27)11-16(3)22(29)25-14-24(4)31/h4-17,22-23,28-29,41-42H,18-21H2,1-3H3,(H,35,39)(H,36,40);4-13,20-21,24-26,30,43H,14-19H2,1-3H3,(H2,37,41)(H,38,44)(H,39,45);6-10,16-17,20-22,25,37H,11-15H2,1-5H3,(H,32,38)(H,33,39);7-11,17-18,20-21,23,36H,12-16H2,1-6H3,(H,29,35)(H,30,34);6-10,15-16,18-19,31H,11-14H2,1-5H3,(H,25,29)(H,26,30)/t23-,28+,29+;21-,24+,25?,26+,30?;17-,20+,21?,22+,25?;18-,20+,21+,23?;16-,18+,19+/m11111/s1
InChIKeyUKHAVWZLSFBJQL-IINKGRRNSA-N
XLogP13.11
TPSA706.46 Ų
H-Bond Donors17
H-Bond Acceptors34
Rotatable Bonds78
Heavy Atoms198
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002771.62
LogP ≤ 513.11
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl (3S)-3-[[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-4-methylpentanoate;[4-methoxy-1-[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxobutyl]-methylborinic acid;[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methyl-methylborinic acid;methyl (3S)-4-methyl-3-[[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-[(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)amino]hexan-2-yl]carbamoyl]pentanoate;[[(2R,5S)-2-methyl-4-oxo-5-[[(2S)-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoyl]amino]methylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-4-methylpentanoate;[4-methoxy-1-[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxobutyl]-methylborinic acid;[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methyl-methylborinic acid;methyl (3S)-4-methyl-3-[[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-[(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)amino]hexan-2-yl]carbamoyl]pentanoate;[[(2R,5S)-2-methyl-4-oxo-5-[[(2S)-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoyl]amino]methylboronic acid?
The IUPAC name of benzyl (3S)-3-[[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-4-methylpentanoate;[4-methoxy-1-[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxobutyl]-methylborinic acid;[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methyl-methylborinic acid;methyl (3S)-4-methyl-3-[[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-[(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)amino]hexan-2-yl]carbamoyl]pentanoate;[[(2R,5S)-2-methyl-4-oxo-5-[[(2S)-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoyl]amino]methylboronic acid (CID 161115675) is benzyl (3S)-3-[[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-4-methylpentanoate;[4-methoxy-1-[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxobutyl]-methylborinic acid;[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methyl-methylborinic acid;methyl (3S)-4-methyl-3-[[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-[(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)amino]hexan-2-yl]carbamoyl]pentanoate;[[(2R,5S)-2-methyl-4-oxo-5-[[(2S)-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoyl]amino]methylboronic acid.
What is the SMILES notation for benzyl (3S)-3-[[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-4-methylpentanoate;[4-methoxy-1-[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxobutyl]-methylborinic acid;[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methyl-methylborinic acid;methyl (3S)-4-methyl-3-[[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-[(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)amino]hexan-2-yl]carbamoyl]pentanoate;[[(2R,5S)-2-methyl-4-oxo-5-[[(2S)-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoyl]amino]methylboronic acid?
The canonical SMILES for benzyl (3S)-3-[[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-4-methylpentanoate;[4-methoxy-1-[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxobutyl]-methylborinic acid;[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methyl-methylborinic acid;methyl (3S)-4-methyl-3-[[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-[(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)amino]hexan-2-yl]carbamoyl]pentanoate;[[(2R,5S)-2-methyl-4-oxo-5-[[(2S)-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoyl]amino]methylboronic acid is CC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](C)C(=O)NC(CCC(N)=O)C(O)C(F)(F)F.CC(C)[C@H](CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](C)C(=O)NCB(O)O.COC(=O)CCC(NC(=O)[C@H](C)CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)OC)C(C)C)B(C)O.COC(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](C)C(=O)NC(CCC(C)=O)C(O)C(F)(F)F)C(C)C.COC(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](C)C(=O)NCB(C)O)C(C)C.
What is the InChIKey of benzyl (3S)-3-[[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-4-methylpentanoate;[4-methoxy-1-[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxobutyl]-methylborinic acid;[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methyl-methylborinic acid;methyl (3S)-4-methyl-3-[[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-[(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)amino]hexan-2-yl]carbamoyl]pentanoate;[[(2R,5S)-2-methyl-4-oxo-5-[[(2S)-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoyl]amino]methylboronic acid?
The InChIKey is UKHAVWZLSFBJQL-IINKGRRNSA-N. The full InChI is InChI=1S/C33H39BN2O6.C33H42F3N3O7.C28H39F3N2O7.C27H41BN2O8.C23H35BN2O6/c1-22(2)28(20-30(37)27-16-14-26(15-17-27)25-12-8-5-9-13-25)33(40)36-29(19-24-10-6-4-7-11-24)31(38)18-23(3)32(39)35-21-34(41)42;1-20(2)24(18-29(42)46-19-23-12-8-5-9-13-23)32(45)39-26(17-22-10-6-4-7-11-22)27(40)16-21(3)31(44)38-25(14-15-28(37)41)30(43)33(34,35)36;1-16(2)20(15-24(36)40-5)27(39)33-22(14-19-9-7-6-8-10-19)23(35)13-17(3)26(38)32-21(12-11-18(4)34)25(37)28(29,30)31;1-17(2)20(16-25(33)38-6)27(35)29-21(15-19-10-8-7-9-11-19)22(31)14-18(3)26(34)30-23(28(4)36)12-13-24(32)37-5;1-15(2)18(13-21(28)32-5)23(30)26-19(12-17-9-7-6-8-10-17)20(27)11-16(3)22(29)25-14-24(4)31/h4-17,22-23,28-29,41-42H,18-21H2,1-3H3,(H,35,39)(H,36,40);4-13,20-21,24-26,30,43H,14-19H2,1-3H3,(H2,37,41)(H,38,44)(H,39,45);6-10,16-17,20-22,25,37H,11-15H2,1-5H3,(H,32,38)(H,33,39);7-11,17-18,20-21,23,36H,12-16H2,1-6H3,(H,29,35)(H,30,34);6-10,15-16,18-19,31H,11-14H2,1-5H3,(H,25,29)(H,26,30)/t23-,28+,29+;21-,24+,25?,26+,30?;17-,20+,21?,22+,25?;18-,20+,21+,23?;16-,18+,19+/m11111/s1.
What are the key properties of benzyl (3S)-3-[[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-4-methylpentanoate;[4-methoxy-1-[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxobutyl]-methylborinic acid;[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methyl-methylborinic acid;methyl (3S)-4-methyl-3-[[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-[(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)amino]hexan-2-yl]carbamoyl]pentanoate;[[(2R,5S)-2-methyl-4-oxo-5-[[(2S)-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoyl]amino]methylboronic acid?
benzyl (3S)-3-[[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-4-methylpentanoate;[4-methoxy-1-[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxobutyl]-methylborinic acid;[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methyl-methylborinic acid;methyl (3S)-4-methyl-3-[[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-[(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)amino]hexan-2-yl]carbamoyl]pentanoate;[[(2R,5S)-2-methyl-4-oxo-5-[[(2S)-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoyl]amino]methylboronic acid has a molecular weight of 2771.62 g/mol, XLogP of 13.11, 78 rotatable bonds, 17 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-4-methylpentanoate;[4-methoxy-1-[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxobutyl]-methylborinic acid;[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methyl-methylborinic acid;methyl (3S)-4-methyl-3-[[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-[(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)amino]hexan-2-yl]carbamoyl]pentanoate;[[(2R,5S)-2-methyl-4-oxo-5-[[(2S)-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanoyl]amino]methylboronic acid is sourced from PubChem (CID 161115675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).