2-[(10S)-10-methyl-12,19-dioxo-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaen-14-yl]acetic acid

C26H30N6O5 — CID 162627349

About 2-[(10S)-10-methyl-12,19-dioxo-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaen-14-yl]acetic acid

2-[(10S)-10-methyl-12,19-dioxo-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaen-14-yl]acetic acid (PubChem CID 162627349) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-[(10S)-10-methyl-12,19-dioxo-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaen-14-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(10S)-10-methyl-12,19-dioxo-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaen-14-yl]acetic acid
• PubChem CID: 162627349
• Molecular Formula: C26H30N6O5
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.23
• IUPAC Name: 2-[(10S)-10-methyl-12,19-dioxo-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaen-14-yl]acetic acid
• SMILES: C[C@@H]1NC(=O)CN(CC(=O)O)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21
• InChI: InChI=1S/C26H30N6O5/c1-18-25-29-24(19-7-3-2-4-8-19)30-32(25)13-14-37-21-10-5-9-20(15-21)26(36)27-11-6-12-31(17-23(34)35)16-22(33)28-18/h2-5,7-10,15,18H,6,11-14,16-17H2,1H3,(H,27,36)(H,28,33)(H,34,35)/t18-/m0/s1
• InChIKey: CIZYZVHEVIKKBN-SFHVURJKSA-N
• XLogP: 1.72
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(10S)-10-methyl-12,19-dioxo-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaen-14-yl]acetic acid?

The IUPAC name of 2-[(10S)-10-methyl-12,19-dioxo-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaen-14-yl]acetic acid (CID 162627349) is 2-[(10S)-10-methyl-12,19-dioxo-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaen-14-yl]acetic acid.

What is the SMILES notation for 2-[(10S)-10-methyl-12,19-dioxo-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaen-14-yl]acetic acid?

The canonical SMILES for 2-[(10S)-10-methyl-12,19-dioxo-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaen-14-yl]acetic acid is C[C@@H]1NC(=O)CN(CC(=O)O)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21.

What is the InChIKey of 2-[(10S)-10-methyl-12,19-dioxo-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaen-14-yl]acetic acid?

The InChIKey is CIZYZVHEVIKKBN-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30N6O5/c1-18-25-29-24(19-7-3-2-4-8-19)30-32(25)13-14-37-21-10-5-9-20(15-21)26(36)27-11-6-12-31(17-23(34)35)16-22(33)28-18/h2-5,7-10,15,18H,6,11-14,16-17H2,1H3,(H,27,36)(H,28,33)(H,34,35)/t18-/m0/s1.

What are the key properties of 2-[(10S)-10-methyl-12,19-dioxo-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaen-14-yl]acetic acid?

2-[(10S)-10-methyl-12,19-dioxo-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaen-14-yl]acetic acid has a molecular weight of 506.56 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10S)-10-methyl-12,19-dioxo-7-phenyl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaen-14-yl]acetic acid is sourced from PubChem (CID 162627349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).