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]tridecanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;methyl 2-aminoacetate;methyl 2-(methylamino)acetate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride

C75H143BClN7O24 — CID 159291881

About 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]tridecanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;methyl 2-aminoacetate;methyl 2-(methylamino)acetate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride

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]tridecanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;methyl 2-aminoacetate;methyl 2-(methylamino)acetate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride (PubChem CID 159291881) has the molecular formula C75H143BClN7O24 and a molecular weight of 1573.26 g/mol. Its IUPAC name is 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]tridecanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;methyl 2-aminoacetate;methyl 2-(methylamino)acetate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 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]tridecanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;methyl 2-aminoacetate;methyl 2-(methylamino)acetate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride
• PubChem CID: 159291881
• Molecular Formula: C75H143BClN7O24
• Molecular Weight: 1573.26 g/mol
• Exact Mass: 1572.00
• IUPAC Name: 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]tridecanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;methyl 2-aminoacetate;methyl 2-(methylamino)acetate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride
• SMILES: C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCCCCCCCCCCC(=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.CN(CC(=O)O)C(=O)OC(C)(C)C.CNCC(=O)OC.COC(=O)CN.COC(=O)CN(C)C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C40H72BN3O7.C10H18O5.C9H17NO4.C8H15NO4.C4H9NO2.C3H7NO2.CH4.ClH/c1-8-9-10-11-12-13-14-15-16-17-21-36(48)44-37(29(4)45)33(47)23-27(2)38(49)43-31(20-18-19-22-42)32(46)24-28(3)41-50-35-26-30-25-34(39(30,5)6)40(35,7)51-41;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)14-8(12)10(4)6-7(11)13-5;1-8(2,3)13-7(12)9(4)5-6(10)11;1-5-3-4(6)7-2;1-6-3(5)2-4;;/h27-31,34-35,37,45H,8-26,42H2,1-7H3,(H,43,49)(H,44,48);1-6H3;6H2,1-5H3;5H2,1-4H3,(H,10,11);5H,3H2,1-2H3;2,4H2,1H3;1H4;1H/t27-,28-,29-,30+,31+,34+,35-,37+,40+;;;;;;;/m1......./s1
• InChIKey: CXIMSDDDFPBKGT-JOGKUNHXSA-N
• XLogP: 10.84
• TPSA: 432.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 33
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1573.26
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

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 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]tridecanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;methyl 2-aminoacetate;methyl 2-(methylamino)acetate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride?

The IUPAC name of 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]tridecanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;methyl 2-aminoacetate;methyl 2-(methylamino)acetate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride (CID 159291881) is 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]tridecanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;methyl 2-aminoacetate;methyl 2-(methylamino)acetate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride.

What is the SMILES notation for 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]tridecanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;methyl 2-aminoacetate;methyl 2-(methylamino)acetate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride?

The canonical SMILES for 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]tridecanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;methyl 2-aminoacetate;methyl 2-(methylamino)acetate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride is C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCCCCCCCCCCC(=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.CN(CC(=O)O)C(=O)OC(C)(C)C.CNCC(=O)OC.COC(=O)CN.COC(=O)CN(C)C(=O)OC(C)(C)C.Cl.

What is the InChIKey of 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]tridecanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;methyl 2-aminoacetate;methyl 2-(methylamino)acetate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride?

The InChIKey is CXIMSDDDFPBKGT-JOGKUNHXSA-N. The full InChI is InChI=1S/C40H72BN3O7.C10H18O5.C9H17NO4.C8H15NO4.C4H9NO2.C3H7NO2.CH4.ClH/c1-8-9-10-11-12-13-14-15-16-17-21-36(48)44-37(29(4)45)33(47)23-27(2)38(49)43-31(20-18-19-22-42)32(46)24-28(3)41-50-35-26-30-25-34(39(30,5)6)40(35,7)51-41;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)14-8(12)10(4)6-7(11)13-5;1-8(2,3)13-7(12)9(4)5-6(10)11;1-5-3-4(6)7-2;1-6-3(5)2-4;;/h27-31,34-35,37,45H,8-26,42H2,1-7H3,(H,43,49)(H,44,48);1-6H3;6H2,1-5H3;5H2,1-4H3,(H,10,11);5H,3H2,1-2H3;2,4H2,1H3;1H4;1H/t27-,28-,29-,30+,31+,34+,35-,37+,40+;;;;;;;/m1......./s1.

What are the key properties of 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]tridecanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;methyl 2-aminoacetate;methyl 2-(methylamino)acetate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride?

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]tridecanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;methyl 2-aminoacetate;methyl 2-(methylamino)acetate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride has a molecular weight of 1573.26 g/mol, XLogP of 10.84, 33 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 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]tridecanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;methyl 2-aminoacetate;methyl 2-(methylamino)acetate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 159291881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).