(8S,11S)-14-amino-11-(4-aminobutyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid

C25H32N4O6 — CID 143027409

About (8S,11S)-14-amino-11-(4-aminobutyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid

(8S,11S)-14-amino-11-(4-aminobutyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid (PubChem CID 143027409) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is (8S,11S)-14-amino-11-(4-aminobutyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11S)-14-amino-11-(4-aminobutyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid
• PubChem CID: 143027409
• Molecular Formula: C25H32N4O6
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.23
• IUPAC Name: (8S,11S)-14-amino-11-(4-aminobutyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid
• SMILES: CN1C(=O)[C@H](CCCCN)NC(=O)C(N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H]1C(=O)O
• InChI: InChI=1S/C25H32N4O6/c1-29-20(25(34)35)13-17-11-15(6-8-22(17)31)14-5-7-21(30)16(10-14)12-18(27)23(32)28-19(24(29)33)4-2-3-9-26/h5-8,10-11,18-20,30-31H,2-4,9,12-13,26-27H2,1H3,(H,28,32)(H,34,35)/t18?,19-,20-/m0/s1
• InChIKey: JHLRSANVYYTGIT-YPJRHXLCSA-N
• XLogP: 0.72
• TPSA: 179.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	0.72
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 (8S,11S)-14-amino-11-(4-aminobutyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid?

The IUPAC name of (8S,11S)-14-amino-11-(4-aminobutyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid (CID 143027409) is (8S,11S)-14-amino-11-(4-aminobutyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid.

What is the SMILES notation for (8S,11S)-14-amino-11-(4-aminobutyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid?

The canonical SMILES for (8S,11S)-14-amino-11-(4-aminobutyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid is CN1C(=O)[C@H](CCCCN)NC(=O)C(N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H]1C(=O)O.

What is the InChIKey of (8S,11S)-14-amino-11-(4-aminobutyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid?

The InChIKey is JHLRSANVYYTGIT-YPJRHXLCSA-N. The full InChI is InChI=1S/C25H32N4O6/c1-29-20(25(34)35)13-17-11-15(6-8-22(17)31)14-5-7-21(30)16(10-14)12-18(27)23(32)28-19(24(29)33)4-2-3-9-26/h5-8,10-11,18-20,30-31H,2-4,9,12-13,26-27H2,1H3,(H,28,32)(H,34,35)/t18?,19-,20-/m0/s1.

What are the key properties of (8S,11S)-14-amino-11-(4-aminobutyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid?

(8S,11S)-14-amino-11-(4-aminobutyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid has a molecular weight of 484.55 g/mol, XLogP of 0.72, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S)-14-amino-11-(4-aminobutyl)-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid is sourced from PubChem (CID 143027409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).