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-carboxylic acid

C40H61N5O7 — CID 144633315

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-carboxylic 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-carboxylic acid (PubChem CID 144633315) has the molecular formula C40H61N5O7 and a molecular weight of 723.96 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-carboxylic 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-carboxylic acid
• PubChem CID: 144633315
• Molecular Formula: C40H61N5O7
• Molecular Weight: 723.96 g/mol
• Exact Mass: 723.46
• 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-carboxylic acid
• SMILES: CCCCCCCCCCCCCC(=O)NCC(=O)N(C)C1C(=O)NCC(=O)NC(C(=O)O)Cc2cccc(c2)-c2cc1ccc2O.CCCCN
• InChI: InChI=1S/C36H50N4O7.C4H11N/c1-3-4-5-6-7-8-9-10-11-12-13-17-31(42)37-24-33(44)40(2)34-27-18-19-30(41)28(22-27)26-16-14-15-25(20-26)21-29(36(46)47)39-32(43)23-38-35(34)45;1-2-3-4-5/h14-16,18-20,22,29,34,41H,3-13,17,21,23-24H2,1-2H3,(H,37,42)(H,38,45)(H,39,43)(H,46,47);2-5H2,1H3
• InChIKey: LPKWIQDZTLIXSH-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 191.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.96
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-carboxylic 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-carboxylic acid (CID 144633315) 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-carboxylic 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-carboxylic 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-carboxylic acid is CCCCCCCCCCCCCC(=O)NCC(=O)N(C)C1C(=O)NCC(=O)NC(C(=O)O)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-carboxylic acid?

The InChIKey is LPKWIQDZTLIXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O7.C4H11N/c1-3-4-5-6-7-8-9-10-11-12-13-17-31(42)37-24-33(44)40(2)34-27-18-19-30(41)28(22-27)26-16-14-15-25(20-26)21-29(36(46)47)39-32(43)23-38-35(34)45;1-2-3-4-5/h14-16,18-20,22,29,34,41H,3-13,17,21,23-24H2,1-2H3,(H,37,42)(H,38,45)(H,39,43)(H,46,47);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-carboxylic 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-carboxylic acid has a molecular weight of 723.96 g/mol, XLogP of 5.36, 18 rotatable bonds, 6 hydrogen bond donors, and 7 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-carboxylic acid is sourced from PubChem (CID 144633315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).