butan-1-amine;[[18-hydroxy-14-[methyl-[2-(tetradecanoylamino)acetyl]amino]-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]methylborinic acid

C41H65BN6O7 — CID 144633381

About butan-1-amine;[[18-hydroxy-14-[methyl-[2-(tetradecanoylamino)acetyl]amino]-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]methylborinic acid

butan-1-amine;[[18-hydroxy-14-[methyl-[2-(tetradecanoylamino)acetyl]amino]-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]methylborinic acid (PubChem CID 144633381) has the molecular formula C41H65BN6O7 and a molecular weight of 764.82 g/mol. Its IUPAC name is butan-1-amine;[[18-hydroxy-14-[methyl-[2-(tetradecanoylamino)acetyl]amino]-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]methylborinic acid.

Molecular Properties

• Compound Name: butan-1-amine;[[18-hydroxy-14-[methyl-[2-(tetradecanoylamino)acetyl]amino]-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]methylborinic acid
• PubChem CID: 144633381
• Molecular Formula: C41H65BN6O7
• Molecular Weight: 764.82 g/mol
• Exact Mass: 764.50
• IUPAC Name: butan-1-amine;[[18-hydroxy-14-[methyl-[2-(tetradecanoylamino)acetyl]amino]-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]methylborinic acid
• SMILES: CCCCCCCCCCCCCC(=O)NCC(=O)N(C)C1C(=O)NCC(=O)NC(C(=O)NCBO)Cc2cccc(c2)-c2cc1ccc2O.CCCCN
• InChI: InChI=1S/C37H54BN5O7.C4H11N/c1-3-4-5-6-7-8-9-10-11-12-13-17-32(45)39-24-34(47)43(2)35-28-18-19-31(44)29(22-28)27-16-14-15-26(20-27)21-30(36(48)41-25-38-50)42-33(46)23-40-37(35)49;1-2-3-4-5/h14-16,18-20,22,30,35,38,44,50H,3-13,17,21,23-25H2,1-2H3,(H,39,45)(H,40,49)(H,41,48)(H,42,46);2-5H2,1H3
• InChIKey: ZQRYQYBCTHCTLH-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 203.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.82
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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 butan-1-amine;[[18-hydroxy-14-[methyl-[2-(tetradecanoylamino)acetyl]amino]-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]methylborinic acid?

The IUPAC name of butan-1-amine;[[18-hydroxy-14-[methyl-[2-(tetradecanoylamino)acetyl]amino]-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]methylborinic acid (CID 144633381) is butan-1-amine;[[18-hydroxy-14-[methyl-[2-(tetradecanoylamino)acetyl]amino]-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]methylborinic acid.

What is the SMILES notation for butan-1-amine;[[18-hydroxy-14-[methyl-[2-(tetradecanoylamino)acetyl]amino]-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]methylborinic acid?

The canonical SMILES for butan-1-amine;[[18-hydroxy-14-[methyl-[2-(tetradecanoylamino)acetyl]amino]-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]methylborinic acid is CCCCCCCCCCCCCC(=O)NCC(=O)N(C)C1C(=O)NCC(=O)NC(C(=O)NCBO)Cc2cccc(c2)-c2cc1ccc2O.CCCCN.

What is the InChIKey of butan-1-amine;[[18-hydroxy-14-[methyl-[2-(tetradecanoylamino)acetyl]amino]-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]methylborinic acid?

The InChIKey is ZQRYQYBCTHCTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54BN5O7.C4H11N/c1-3-4-5-6-7-8-9-10-11-12-13-17-32(45)39-24-34(47)43(2)35-28-18-19-31(44)29(22-28)27-16-14-15-26(20-27)21-30(36(48)41-25-38-50)42-33(46)23-40-37(35)49;1-2-3-4-5/h14-16,18-20,22,30,35,38,44,50H,3-13,17,21,23-25H2,1-2H3,(H,39,45)(H,40,49)(H,41,48)(H,42,46);2-5H2,1H3.

What are the key properties of butan-1-amine;[[18-hydroxy-14-[methyl-[2-(tetradecanoylamino)acetyl]amino]-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]methylborinic acid?

butan-1-amine;[[18-hydroxy-14-[methyl-[2-(tetradecanoylamino)acetyl]amino]-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]methylborinic acid has a molecular weight of 764.82 g/mol, XLogP of 3.70, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butan-1-amine;[[18-hydroxy-14-[methyl-[2-(tetradecanoylamino)acetyl]amino]-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]methylborinic acid is sourced from PubChem (CID 144633381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).