(2R,5S,6R)-5-[[(2S)-2-amino-4-[[4-(4-butylphenyl)phenyl]methylamino]butanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoic acid;(2S)-2-[[(2R,5S,6R)-5-[[(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(2-aminoethyl)butanedioate;hydrochloride

C142H206BClN10O23 — CID 159713343

About (2R,5S,6R)-5-[[(2S)-2-amino-4-[[4-(4-butylphenyl)phenyl]methylamino]butanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoic acid;(2S)-2-[[(2R,5S,6R)-5-[[(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(2-aminoethyl)butanedioate;hydrochloride

(2R,5S,6R)-5-[[(2S)-2-amino-4-[[4-(4-butylphenyl)phenyl]methylamino]butanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoic acid;(2S)-2-[[(2R,5S,6R)-5-[[(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(2-aminoethyl)butanedioate;hydrochloride (PubChem CID 159713343) has the molecular formula C142H206BClN10O23 and a molecular weight of 2467.52 g/mol. Its IUPAC name is (2R,5S,6R)-5-[[(2S)-2-amino-4-[[4-(4-butylphenyl)phenyl]methylamino]butanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoic acid;(2S)-2-[[(2R,5S,6R)-5-[[(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(2-aminoethyl)butanedioate;hydrochloride.

Molecular Properties

• Compound Name: (2R,5S,6R)-5-[[(2S)-2-amino-4-[[4-(4-butylphenyl)phenyl]methylamino]butanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoic acid;(2S)-2-[[(2R,5S,6R)-5-[[(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(2-aminoethyl)butanedioate;hydrochloride
• PubChem CID: 159713343
• Molecular Formula: C142H206BClN10O23
• Molecular Weight: 2467.52 g/mol
• Exact Mass: 2465.50
• IUPAC Name: (2R,5S,6R)-5-[[(2S)-2-amino-4-[[4-(4-butylphenyl)phenyl]methylamino]butanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoic acid;(2S)-2-[[(2R,5S,6R)-5-[[(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(2-aminoethyl)butanedioate;hydrochloride
• SMILES: CCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@@H](C)CCN(Cc1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C(=O)O.CCCCc1ccc(-c2ccc(CN(CC[C@H](C)C(=O)O)C(=O)OC(C)(C)C)cc2)cc1.CCCCc1ccc(-c2ccc(CNCC[C@H](N)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@@H](C)O)cc2)cc1.COC(=O)[C@H](CCN)CC(=O)OCC1c2ccccc2-c2ccccc21.Cl
• InChI: InChI=1S/C48H74BN5O7.C46H71N3O8.C27H37NO4.C21H23NO4.ClH/c1-8-9-12-33-14-18-35(19-15-33)36-20-16-34(17-21-36)29-52-24-22-38(51)46(59)54-44(32(4)55)41(57)25-30(2)45(58)53-39(13-10-11-23-50)40(56)26-31(3)49-60-43-28-37-27-42(47(37,5)6)48(43,7)61-49;1-12-14-16-18-38(43(53)54)47-42(52)32(4)29-39(50)40(33(5)56-45(6,7)8)48-41(51)31(3)27-28-49(44(55)57-46(9,10)11)30-35-21-25-37(26-22-35)36-23-19-34(20-24-36)17-15-13-2;1-6-7-8-21-9-13-23(14-10-21)24-15-11-22(12-16-24)19-28(18-17-20(2)25(29)30)26(31)32-27(3,4)5;1-25-21(24)14(10-11-22)12-20(23)26-13-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19;/h14-21,30-32,37-39,42-44,52,55H,8-13,22-29,50-51H2,1-7H3,(H,53,58)(H,54,59);19-26,31-33,38,40H,12-18,27-30H2,1-11H3,(H,47,52)(H,48,51)(H,53,54);9-16,20H,6-8,17-19H2,1-5H3,(H,29,30);2-9,14,19H,10-13,22H2,1H3;1H/t30-,31-,32-,37+,38+,39+,42+,43?,44+,48+;31-,32+,33+,38-,40-;20-;14-;/m1001./s1
• InChIKey: DNXUVFVVLIMYIC-RSBRKENYSA-N
• XLogP: 24.38
• TPSA: 491.90 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 65
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2467.52
LogP ≤ 5	24.38
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-5-[[(2S)-2-amino-4-[[4-(4-butylphenyl)phenyl]methylamino]butanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoic acid;(2S)-2-[[(2R,5S,6R)-5-[[(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(2-aminoethyl)butanedioate;hydrochloride?

The IUPAC name of (2R,5S,6R)-5-[[(2S)-2-amino-4-[[4-(4-butylphenyl)phenyl]methylamino]butanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoic acid;(2S)-2-[[(2R,5S,6R)-5-[[(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(2-aminoethyl)butanedioate;hydrochloride (CID 159713343) is (2R,5S,6R)-5-[[(2S)-2-amino-4-[[4-(4-butylphenyl)phenyl]methylamino]butanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoic acid;(2S)-2-[[(2R,5S,6R)-5-[[(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(2-aminoethyl)butanedioate;hydrochloride.

What is the SMILES notation for (2R,5S,6R)-5-[[(2S)-2-amino-4-[[4-(4-butylphenyl)phenyl]methylamino]butanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoic acid;(2S)-2-[[(2R,5S,6R)-5-[[(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(2-aminoethyl)butanedioate;hydrochloride?

The canonical SMILES for (2R,5S,6R)-5-[[(2S)-2-amino-4-[[4-(4-butylphenyl)phenyl]methylamino]butanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoic acid;(2S)-2-[[(2R,5S,6R)-5-[[(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(2-aminoethyl)butanedioate;hydrochloride is CCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@@H](C)CCN(Cc1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C(=O)O.CCCCc1ccc(-c2ccc(CN(CC[C@H](C)C(=O)O)C(=O)OC(C)(C)C)cc2)cc1.CCCCc1ccc(-c2ccc(CNCC[C@H](N)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@@H](C)O)cc2)cc1.COC(=O)[C@H](CCN)CC(=O)OCC1c2ccccc2-c2ccccc21.Cl.

What is the InChIKey of (2R,5S,6R)-5-[[(2S)-2-amino-4-[[4-(4-butylphenyl)phenyl]methylamino]butanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoic acid;(2S)-2-[[(2R,5S,6R)-5-[[(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(2-aminoethyl)butanedioate;hydrochloride?

The InChIKey is DNXUVFVVLIMYIC-RSBRKENYSA-N. The full InChI is InChI=1S/C48H74BN5O7.C46H71N3O8.C27H37NO4.C21H23NO4.ClH/c1-8-9-12-33-14-18-35(19-15-33)36-20-16-34(17-21-36)29-52-24-22-38(51)46(59)54-44(32(4)55)41(57)25-30(2)45(58)53-39(13-10-11-23-50)40(56)26-31(3)49-60-43-28-37-27-42(47(37,5)6)48(43,7)61-49;1-12-14-16-18-38(43(53)54)47-42(52)32(4)29-39(50)40(33(5)56-45(6,7)8)48-41(51)31(3)27-28-49(44(55)57-46(9,10)11)30-35-21-25-37(26-22-35)36-23-19-34(20-24-36)17-15-13-2;1-6-7-8-21-9-13-23(14-10-21)24-15-11-22(12-16-24)19-28(18-17-20(2)25(29)30)26(31)32-27(3,4)5;1-25-21(24)14(10-11-22)12-20(23)26-13-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19;/h14-21,30-32,37-39,42-44,52,55H,8-13,22-29,50-51H2,1-7H3,(H,53,58)(H,54,59);19-26,31-33,38,40H,12-18,27-30H2,1-11H3,(H,47,52)(H,48,51)(H,53,54);9-16,20H,6-8,17-19H2,1-5H3,(H,29,30);2-9,14,19H,10-13,22H2,1H3;1H/t30-,31-,32-,37+,38+,39+,42+,43?,44+,48+;31-,32+,33+,38-,40-;20-;14-;/m1001./s1.

What are the key properties of (2R,5S,6R)-5-[[(2S)-2-amino-4-[[4-(4-butylphenyl)phenyl]methylamino]butanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoic acid;(2S)-2-[[(2R,5S,6R)-5-[[(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(2-aminoethyl)butanedioate;hydrochloride?

(2R,5S,6R)-5-[[(2S)-2-amino-4-[[4-(4-butylphenyl)phenyl]methylamino]butanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoic acid;(2S)-2-[[(2R,5S,6R)-5-[[(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(2-aminoethyl)butanedioate;hydrochloride has a molecular weight of 2467.52 g/mol, XLogP of 24.38, 65 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6R)-5-[[(2S)-2-amino-4-[[4-(4-butylphenyl)phenyl]methylamino]butanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoic acid;(2S)-2-[[(2R,5S,6R)-5-[[(2S)-4-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(2-aminoethyl)butanedioate;hydrochloride is sourced from PubChem (CID 159713343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).