N-[(1R,5S,21S,24R)-7-benzyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide

C33H44N4O5 — CID 122165259

About N-[(1R,5S,21S,24R)-7-benzyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide

N-[(1R,5S,21S,24R)-7-benzyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide (PubChem CID 122165259) has the molecular formula C33H44N4O5 and a molecular weight of 576.74 g/mol. Its IUPAC name is N-[(1R,5S,21S,24R)-7-benzyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[(1R,5S,21S,24R)-7-benzyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide
• PubChem CID: 122165259
• Molecular Formula: C33H44N4O5
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.33
• IUPAC Name: N-[(1R,5S,21S,24R)-7-benzyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccccc4)C[C@H]3C(=O)NC[C@H]1O2
• InChI: InChI=1S/C33H44N4O5/c1-33(2,3)19-30(38)35-26-14-13-24-15-18-41-28-12-8-7-11-25(28)32(40)37-17-16-36(21-23-9-5-4-6-10-23)22-27(37)31(39)34-20-29(26)42-24/h4-12,24,26-27,29H,13-22H2,1-3H3,(H,34,39)(H,35,38)/t24-,26+,27-,29+/m0/s1
• InChIKey: OZVIUWHYPOTXBO-DXLYGPJMSA-N
• XLogP: 3.38
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,21S,24R)-7-benzyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide?

The IUPAC name of N-[(1R,5S,21S,24R)-7-benzyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide (CID 122165259) is N-[(1R,5S,21S,24R)-7-benzyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[(1R,5S,21S,24R)-7-benzyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[(1R,5S,21S,24R)-7-benzyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccccc4)C[C@H]3C(=O)NC[C@H]1O2.

What is the InChIKey of N-[(1R,5S,21S,24R)-7-benzyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide?

The InChIKey is OZVIUWHYPOTXBO-DXLYGPJMSA-N. The full InChI is InChI=1S/C33H44N4O5/c1-33(2,3)19-30(38)35-26-14-13-24-15-18-41-28-12-8-7-11-25(28)32(40)37-17-16-36(21-23-9-5-4-6-10-23)22-27(37)31(39)34-20-29(26)42-24/h4-12,24,26-27,29H,13-22H2,1-3H3,(H,34,39)(H,35,38)/t24-,26+,27-,29+/m0/s1.

What are the key properties of N-[(1R,5S,21S,24R)-7-benzyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide?

N-[(1R,5S,21S,24R)-7-benzyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide has a molecular weight of 576.74 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,5S,21S,24R)-7-benzyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 122165259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).