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

C32H46N4O6 — CID 122165277

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

N-[(1R,5S,21S,24R)-7-cyclohexyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide (PubChem CID 122165277) has the molecular formula C32H46N4O6 and a molecular weight of 582.74 g/mol. Its IUPAC name is N-[(1R,5S,21S,24R)-7-cyclohexyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,5S,21S,24R)-7-cyclohexyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide
• PubChem CID: 122165277
• Molecular Formula: C32H46N4O6
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.34
• IUPAC Name: N-[(1R,5S,21S,24R)-7-cyclohexyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide
• SMILES: O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(C4CCCCC4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1
• InChI: InChI=1S/C32H46N4O6/c37-30(22-12-17-40-18-13-22)34-26-11-10-24-14-19-41-28-9-5-4-8-25(28)32(39)36-16-15-35(23-6-2-1-3-7-23)21-27(36)31(38)33-20-29(26)42-24/h4-5,8-9,22-24,26-27,29H,1-3,6-7,10-21H2,(H,33,38)(H,34,37)/t24-,26+,27-,29+/m0/s1
• InChIKey: KBPUUSLOKMZLQE-DXLYGPJMSA-N
• XLogP: 2.50
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1R,5S,21S,24R)-7-cyclohexyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide (CID 122165277) is N-[(1R,5S,21S,24R)-7-cyclohexyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide.

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

The canonical SMILES for N-[(1R,5S,21S,24R)-7-cyclohexyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide is O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(C4CCCCC4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1.

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

The InChIKey is KBPUUSLOKMZLQE-DXLYGPJMSA-N. The full InChI is InChI=1S/C32H46N4O6/c37-30(22-12-17-40-18-13-22)34-26-11-10-24-14-19-41-28-9-5-4-8-25(28)32(39)36-16-15-35(23-6-2-1-3-7-23)21-27(36)31(38)33-20-29(26)42-24/h4-5,8-9,22-24,26-27,29H,1-3,6-7,10-21H2,(H,33,38)(H,34,37)/t24-,26+,27-,29+/m0/s1.

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

N-[(1R,5S,21S,24R)-7-cyclohexyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide has a molecular weight of 582.74 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,5S,21S,24R)-7-cyclohexyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide is sourced from PubChem (CID 122165277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).