(2S)-2-(9-amino-11,16-dioxo-2,6,8,10,13,15-hexazatetracyclo[15.2.2.04,13.07,12]henicosa-1(20),7(12),8,17(21),18-pentaen-15-yl)pentanedioic acid

C20H23N7O6 — CID 154448633

About (2S)-2-(9-amino-11,16-dioxo-2,6,8,10,13,15-hexazatetracyclo[15.2.2.04,13.07,12]henicosa-1(20),7(12),8,17(21),18-pentaen-15-yl)pentanedioic acid

(2S)-2-(9-amino-11,16-dioxo-2,6,8,10,13,15-hexazatetracyclo[15.2.2.04,13.07,12]henicosa-1(20),7(12),8,17(21),18-pentaen-15-yl)pentanedioic acid (PubChem CID 154448633) has the molecular formula C20H23N7O6 and a molecular weight of 457.45 g/mol. Its IUPAC name is (2S)-2-(9-amino-11,16-dioxo-2,6,8,10,13,15-hexazatetracyclo[15.2.2.04,13.07,12]henicosa-1(20),7(12),8,17(21),18-pentaen-15-yl)pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-(9-amino-11,16-dioxo-2,6,8,10,13,15-hexazatetracyclo[15.2.2.04,13.07,12]henicosa-1(20),7(12),8,17(21),18-pentaen-15-yl)pentanedioic acid
• PubChem CID: 154448633
• Molecular Formula: C20H23N7O6
• Molecular Weight: 457.45 g/mol
• Exact Mass: 457.17
• IUPAC Name: (2S)-2-(9-amino-11,16-dioxo-2,6,8,10,13,15-hexazatetracyclo[15.2.2.04,13.07,12]henicosa-1(20),7(12),8,17(21),18-pentaen-15-yl)pentanedioic acid
• SMILES: Nc1nc2c(c(=O)[nH]1)N1CN([C@@H](CCC(=O)O)C(=O)O)C(=O)c3ccc(cc3)NCC1CN2
• InChI: InChI=1S/C20H23N7O6/c21-20-24-16-15(17(30)25-20)26-9-27(13(19(32)33)5-6-14(28)29)18(31)10-1-3-11(4-2-10)22-7-12(26)8-23-16/h1-4,12-13,22H,5-9H2,(H,28,29)(H,32,33)(H4,21,23,24,25,30)/t12?,13-/m0/s1
• InChIKey: SAACOJHXYISPHR-ABLWVSNPSA-N
• XLogP: -0.20
• TPSA: 193.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.45
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9-amino-11,16-dioxo-2,6,8,10,13,15-hexazatetracyclo[15.2.2.04,13.07,12]henicosa-1(20),7(12),8,17(21),18-pentaen-15-yl)pentanedioic acid?

The IUPAC name of (2S)-2-(9-amino-11,16-dioxo-2,6,8,10,13,15-hexazatetracyclo[15.2.2.04,13.07,12]henicosa-1(20),7(12),8,17(21),18-pentaen-15-yl)pentanedioic acid (CID 154448633) is (2S)-2-(9-amino-11,16-dioxo-2,6,8,10,13,15-hexazatetracyclo[15.2.2.04,13.07,12]henicosa-1(20),7(12),8,17(21),18-pentaen-15-yl)pentanedioic acid.

What is the SMILES notation for (2S)-2-(9-amino-11,16-dioxo-2,6,8,10,13,15-hexazatetracyclo[15.2.2.04,13.07,12]henicosa-1(20),7(12),8,17(21),18-pentaen-15-yl)pentanedioic acid?

The canonical SMILES for (2S)-2-(9-amino-11,16-dioxo-2,6,8,10,13,15-hexazatetracyclo[15.2.2.04,13.07,12]henicosa-1(20),7(12),8,17(21),18-pentaen-15-yl)pentanedioic acid is Nc1nc2c(c(=O)[nH]1)N1CN([C@@H](CCC(=O)O)C(=O)O)C(=O)c3ccc(cc3)NCC1CN2.

What is the InChIKey of (2S)-2-(9-amino-11,16-dioxo-2,6,8,10,13,15-hexazatetracyclo[15.2.2.04,13.07,12]henicosa-1(20),7(12),8,17(21),18-pentaen-15-yl)pentanedioic acid?

The InChIKey is SAACOJHXYISPHR-ABLWVSNPSA-N. The full InChI is InChI=1S/C20H23N7O6/c21-20-24-16-15(17(30)25-20)26-9-27(13(19(32)33)5-6-14(28)29)18(31)10-1-3-11(4-2-10)22-7-12(26)8-23-16/h1-4,12-13,22H,5-9H2,(H,28,29)(H,32,33)(H4,21,23,24,25,30)/t12?,13-/m0/s1.

What are the key properties of (2S)-2-(9-amino-11,16-dioxo-2,6,8,10,13,15-hexazatetracyclo[15.2.2.04,13.07,12]henicosa-1(20),7(12),8,17(21),18-pentaen-15-yl)pentanedioic acid?

(2S)-2-(9-amino-11,16-dioxo-2,6,8,10,13,15-hexazatetracyclo[15.2.2.04,13.07,12]henicosa-1(20),7(12),8,17(21),18-pentaen-15-yl)pentanedioic acid has a molecular weight of 457.45 g/mol, XLogP of -0.20, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9-amino-11,16-dioxo-2,6,8,10,13,15-hexazatetracyclo[15.2.2.04,13.07,12]henicosa-1(20),7(12),8,17(21),18-pentaen-15-yl)pentanedioic acid is sourced from PubChem (CID 154448633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).