[[(8S,11S,14S)-14-[[(3S)-7-amino-3-(tetradecanoylamino)hept-1-en-2-yl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]methylboronic acid

C43H67BN6O8 — CID 90184443

About [[(8S,11S,14S)-14-[[(3S)-7-amino-3-(tetradecanoylamino)hept-1-en-2-yl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]methylboronic acid

[[(8S,11S,14S)-14-[[(3S)-7-amino-3-(tetradecanoylamino)hept-1-en-2-yl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]methylboronic acid (PubChem CID 90184443) has the molecular formula C43H67BN6O8 and a molecular weight of 806.86 g/mol. Its IUPAC name is [[(8S,11S,14S)-14-[[(3S)-7-amino-3-(tetradecanoylamino)hept-1-en-2-yl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]methylboronic acid.

Molecular Properties

• Compound Name: [[(8S,11S,14S)-14-[[(3S)-7-amino-3-(tetradecanoylamino)hept-1-en-2-yl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]methylboronic acid
• PubChem CID: 90184443
• Molecular Formula: C43H67BN6O8
• Molecular Weight: 806.86 g/mol
• Exact Mass: 806.51
• IUPAC Name: [[(8S,11S,14S)-14-[[(3S)-7-amino-3-(tetradecanoylamino)hept-1-en-2-yl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]methylboronic acid
• SMILES: C=C([C@H](CCCCN)NC(=O)CCCCCCCCCCCCC)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCB(O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C43H67BN6O8/c1-5-6-7-8-9-10-11-12-13-14-15-19-39(53)48-35(18-16-17-24-45)30(3)50(4)40-32-21-23-38(52)34(27-32)33-25-31(20-22-37(33)51)26-36(42(55)46-28-44(57)58)49-41(54)29(2)47-43(40)56/h20-23,25,27,29,35-36,40,51-52,57-58H,3,5-19,24,26,28,45H2,1-2,4H3,(H,46,55)(H,47,56)(H,48,53)(H,49,54)/t29-,35-,36-,40-/m0/s1
• InChIKey: JLXLOQAWUWMKRU-IDWFWBHPSA-N
• XLogP: 4.24
• TPSA: 226.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.86
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(8S,11S,14S)-14-[[(3S)-7-amino-3-(tetradecanoylamino)hept-1-en-2-yl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]methylboronic acid?

The IUPAC name of [[(8S,11S,14S)-14-[[(3S)-7-amino-3-(tetradecanoylamino)hept-1-en-2-yl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]methylboronic acid (CID 90184443) is [[(8S,11S,14S)-14-[[(3S)-7-amino-3-(tetradecanoylamino)hept-1-en-2-yl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]methylboronic acid.

What is the SMILES notation for [[(8S,11S,14S)-14-[[(3S)-7-amino-3-(tetradecanoylamino)hept-1-en-2-yl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]methylboronic acid?

The canonical SMILES for [[(8S,11S,14S)-14-[[(3S)-7-amino-3-(tetradecanoylamino)hept-1-en-2-yl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]methylboronic acid is C=C([C@H](CCCCN)NC(=O)CCCCCCCCCCCCC)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCB(O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of [[(8S,11S,14S)-14-[[(3S)-7-amino-3-(tetradecanoylamino)hept-1-en-2-yl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]methylboronic acid?

The InChIKey is JLXLOQAWUWMKRU-IDWFWBHPSA-N. The full InChI is InChI=1S/C43H67BN6O8/c1-5-6-7-8-9-10-11-12-13-14-15-19-39(53)48-35(18-16-17-24-45)30(3)50(4)40-32-21-23-38(52)34(27-32)33-25-31(20-22-37(33)51)26-36(42(55)46-28-44(57)58)49-41(54)29(2)47-43(40)56/h20-23,25,27,29,35-36,40,51-52,57-58H,3,5-19,24,26,28,45H2,1-2,4H3,(H,46,55)(H,47,56)(H,48,53)(H,49,54)/t29-,35-,36-,40-/m0/s1.

What are the key properties of [[(8S,11S,14S)-14-[[(3S)-7-amino-3-(tetradecanoylamino)hept-1-en-2-yl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]methylboronic acid?

[[(8S,11S,14S)-14-[[(3S)-7-amino-3-(tetradecanoylamino)hept-1-en-2-yl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]methylboronic acid has a molecular weight of 806.86 g/mol, XLogP of 4.24, 23 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(8S,11S,14S)-14-[[(3S)-7-amino-3-(tetradecanoylamino)hept-1-en-2-yl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]methylboronic acid is sourced from PubChem (CID 90184443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).