[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-7-(nonylamino)-4-oxoheptanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid;(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-7-(nonylamino)-4-oxoheptanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 4-aminobutanoate;methyl 4-(methylamino)butanoate;methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate;4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

C126H240B2N14O33 — CID 161018029

About [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-7-(nonylamino)-4-oxoheptanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid;(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-7-(nonylamino)-4-oxoheptanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 4-aminobutanoate;methyl 4-(methylamino)butanoate;methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate;4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-7-(nonylamino)-4-oxoheptanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid;(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-7-(nonylamino)-4-oxoheptanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 4-aminobutanoate;methyl 4-(methylamino)butanoate;methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate;4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (PubChem CID 161018029) has the molecular formula C126H240B2N14O33 and a molecular weight of 2500.99 g/mol. Its IUPAC name is [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-7-(nonylamino)-4-oxoheptanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid;(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-7-(nonylamino)-4-oxoheptanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 4-aminobutanoate;methyl 4-(methylamino)butanoate;methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate;4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-7-(nonylamino)-4-oxoheptanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid;(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-7-(nonylamino)-4-oxoheptanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 4-aminobutanoate;methyl 4-(methylamino)butanoate;methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate;4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
• PubChem CID: 161018029
• Molecular Formula: C126H240B2N14O33
• Molecular Weight: 2500.99 g/mol
• Exact Mass: 2499.77
• IUPAC Name: [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-7-(nonylamino)-4-oxoheptanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid;(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-7-(nonylamino)-4-oxoheptanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 4-aminobutanoate;methyl 4-(methylamino)butanoate;methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate;4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
• SMILES: CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCCCCCCCNCCCC(=O)CC(CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)[C@@H](C)O.CCCCCCCCCNCCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B(O)O)[C@@H](C)O.CN(CCCC(=O)O)C(=O)OC(C)(C)C.CNCCCC(=O)OC.COC(=O)CCCN.COC(=O)CCCN(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C47H86BN5O8.C37H72BN5O8.C11H21NO4.C10H19NO4.C10H18O5.C6H13NO2.C5H11NO2/c1-8-9-10-11-12-13-18-25-51-26-19-21-37(55)29-35(20-14-16-23-49)45(59)53-43(34(4)54)40(57)27-32(2)44(58)52-38(22-15-17-24-50)39(56)28-33(3)48-60-42-31-36-30-41(46(36,5)6)47(42,7)61-48;1-5-6-7-8-9-10-15-22-41-23-16-18-31(45)26-30(17-11-13-20-39)37(49)43-35(29(4)44)34(47)24-27(2)36(48)42-32(19-12-14-21-40)33(46)25-28(3)38(50)51;1-11(2,3)16-10(14)12(4)8-6-7-9(13)15-5;1-10(2,3)15-9(14)11(4)7-5-6-8(12)13;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-7-5-3-4-6(8)9-2;1-8-5(7)3-2-4-6/h32-36,38,41-43,51,54H,8-31,49-50H2,1-7H3,(H,52,58)(H,53,59);27-30,32,35,41,44,50-51H,5-26,39-40H2,1-4H3,(H,42,48)(H,43,49);6-8H2,1-5H3;5-7H2,1-4H3,(H,12,13);1-6H3;7H,3-5H2,1-2H3;2-4,6H2,1H3/t32-,33-,34-,35?,36+,38+,41+,42-,43+,47+;27-,28-,29-,30-,32+,35+;;;;;/m11...../s1
• InChIKey: TXZDHCFCLJXLQE-MZGAFZQSSA-N
• XLogP: 15.13
• TPSA: 721.50 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 40
• Rotatable Bonds: 83
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2500.99
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-7-(nonylamino)-4-oxoheptanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid;(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-7-(nonylamino)-4-oxoheptanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 4-aminobutanoate;methyl 4-(methylamino)butanoate;methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate;4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?

The IUPAC name of [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-7-(nonylamino)-4-oxoheptanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid;(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-7-(nonylamino)-4-oxoheptanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 4-aminobutanoate;methyl 4-(methylamino)butanoate;methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate;4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (CID 161018029) is [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-7-(nonylamino)-4-oxoheptanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid;(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-7-(nonylamino)-4-oxoheptanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 4-aminobutanoate;methyl 4-(methylamino)butanoate;methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate;4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.

What is the SMILES notation for [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-7-(nonylamino)-4-oxoheptanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid;(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-7-(nonylamino)-4-oxoheptanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 4-aminobutanoate;methyl 4-(methylamino)butanoate;methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate;4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?

The canonical SMILES for [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-7-(nonylamino)-4-oxoheptanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid;(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-7-(nonylamino)-4-oxoheptanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 4-aminobutanoate;methyl 4-(methylamino)butanoate;methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate;4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCCCCCCCNCCCC(=O)CC(CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)[C@@H](C)O.CCCCCCCCCNCCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B(O)O)[C@@H](C)O.CN(CCCC(=O)O)C(=O)OC(C)(C)C.CNCCCC(=O)OC.COC(=O)CCCN.COC(=O)CCCN(C)C(=O)OC(C)(C)C.

What is the InChIKey of [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-7-(nonylamino)-4-oxoheptanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid;(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-7-(nonylamino)-4-oxoheptanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 4-aminobutanoate;methyl 4-(methylamino)butanoate;methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate;4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?

The InChIKey is TXZDHCFCLJXLQE-MZGAFZQSSA-N. The full InChI is InChI=1S/C47H86BN5O8.C37H72BN5O8.C11H21NO4.C10H19NO4.C10H18O5.C6H13NO2.C5H11NO2/c1-8-9-10-11-12-13-18-25-51-26-19-21-37(55)29-35(20-14-16-23-49)45(59)53-43(34(4)54)40(57)27-32(2)44(58)52-38(22-15-17-24-50)39(56)28-33(3)48-60-42-31-36-30-41(46(36,5)6)47(42,7)61-48;1-5-6-7-8-9-10-15-22-41-23-16-18-31(45)26-30(17-11-13-20-39)37(49)43-35(29(4)44)34(47)24-27(2)36(48)42-32(19-12-14-21-40)33(46)25-28(3)38(50)51;1-11(2,3)16-10(14)12(4)8-6-7-9(13)15-5;1-10(2,3)15-9(14)11(4)7-5-6-8(12)13;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-7-5-3-4-6(8)9-2;1-8-5(7)3-2-4-6/h32-36,38,41-43,51,54H,8-31,49-50H2,1-7H3,(H,52,58)(H,53,59);27-30,32,35,41,44,50-51H,5-26,39-40H2,1-4H3,(H,42,48)(H,43,49);6-8H2,1-5H3;5-7H2,1-4H3,(H,12,13);1-6H3;7H,3-5H2,1-2H3;2-4,6H2,1H3/t32-,33-,34-,35?,36+,38+,41+,42-,43+,47+;27-,28-,29-,30-,32+,35+;;;;;/m11...../s1.

What are the key properties of [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-7-(nonylamino)-4-oxoheptanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid;(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-7-(nonylamino)-4-oxoheptanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 4-aminobutanoate;methyl 4-(methylamino)butanoate;methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate;4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?

[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-7-(nonylamino)-4-oxoheptanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid;(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-7-(nonylamino)-4-oxoheptanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 4-aminobutanoate;methyl 4-(methylamino)butanoate;methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate;4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid has a molecular weight of 2500.99 g/mol, XLogP of 15.13, 83 rotatable bonds, 17 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-7-(nonylamino)-4-oxoheptanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid;(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-7-(nonylamino)-4-oxoheptanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 4-aminobutanoate;methyl 4-(methylamino)butanoate;methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate;4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is sourced from PubChem (CID 161018029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).