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

C23H28N4O5 — CID 58868901

IUPAC(8S,11S,14S)-14-amino-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid
SMILESNCCC[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2cccc(c2)C[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C23H28N4O5/c24-8-2-5-18-22(30)27-19(23(31)32)10-13-3-1-4-14(9-13)15-6-7-20(28)16(11-15)12-17(25)21(29)26-18/h1,3-4,6-7,9,11,17-19,28H,2,5,8,10,12,24-25H2,(H,26,29)(H,27,30)(H,31,32)/t17-,18-,19-/m0/s1
InChIKeyFUQDYMHEAICQJS-FHWLQOOXSA-N
MW440.50 g/mol
LogP0.28
Rot. Bonds4

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

(8S,11S,14S)-14-amino-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid (PubChem CID 58868901) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid.

Molecular Properties

Compound Name(8S,11S,14S)-14-amino-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid
PubChem CID58868901
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name(8S,11S,14S)-14-amino-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid
SMILESNCCC[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2cccc(c2)C[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C23H28N4O5/c24-8-2-5-18-22(30)27-19(23(31)32)10-13-3-1-4-14(9-13)15-6-7-20(28)16(11-15)12-17(25)21(29)26-18/h1,3-4,6-7,9,11,17-19,28H,2,5,8,10,12,24-25H2,(H,26,29)(H,27,30)(H,31,32)/t17-,18-,19-/m0/s1
InChIKeyFUQDYMHEAICQJS-FHWLQOOXSA-N
XLogP0.28
TPSA167.77 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 50.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (8S,11S,14S)-14-amino-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-amino-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid?
The IUPAC name of (8S,11S,14S)-14-amino-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid (CID 58868901) is (8S,11S,14S)-14-amino-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid.
What is the SMILES notation for (8S,11S,14S)-14-amino-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid?
The canonical SMILES for (8S,11S,14S)-14-amino-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid is NCCC[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2cccc(c2)C[C@@H](C(=O)O)NC1=O.
What is the InChIKey of (8S,11S,14S)-14-amino-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid?
The InChIKey is FUQDYMHEAICQJS-FHWLQOOXSA-N. The full InChI is InChI=1S/C23H28N4O5/c24-8-2-5-18-22(30)27-19(23(31)32)10-13-3-1-4-14(9-13)15-6-7-20(28)16(11-15)12-17(25)21(29)26-18/h1,3-4,6-7,9,11,17-19,28H,2,5,8,10,12,24-25H2,(H,26,29)(H,27,30)(H,31,32)/t17-,18-,19-/m0/s1.
What are the key properties of (8S,11S,14S)-14-amino-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid?
(8S,11S,14S)-14-amino-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid has a molecular weight of 440.50 g/mol, XLogP of 0.28, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-amino-11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid is sourced from PubChem (CID 58868901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).