8-[4-[6-[[(5E)-5-acetyl-1-cyclopentyl-6-methyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-8-oxooctanamide

C59H76FN11O7S — CID 146244294

About 8-[4-[6-[[(5E)-5-acetyl-1-cyclopentyl-6-methyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-8-oxooctanamide

8-[4-[6-[[(5E)-5-acetyl-1-cyclopentyl-6-methyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-8-oxooctanamide (PubChem CID 146244294) has the molecular formula C59H76FN11O7S and a molecular weight of 1102.39 g/mol. Its IUPAC name is 8-[4-[6-[[(5E)-5-acetyl-1-cyclopentyl-6-methyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-8-oxooctanamide.

Molecular Properties

• Compound Name: 8-[4-[6-[[(5E)-5-acetyl-1-cyclopentyl-6-methyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-8-oxooctanamide
• PubChem CID: 146244294
• Molecular Formula: C59H76FN11O7S
• Molecular Weight: 1102.39 g/mol
• Exact Mass: 1101.56
• IUPAC Name: 8-[4-[6-[[(5E)-5-acetyl-1-cyclopentyl-6-methyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-8-oxooctanamide
• SMILES: CC(=O)/C1=C(\C)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCCCC(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N5CCC[C@H]5c5nc(C(=O)c6ccc(F)cc6)cs5)C5CCCCC5)CC4)cn3)nc2N(C2CCCC2)COC1
• InChI: InChI=1S/C59H76FN11O7S/c1-38-46-34-62-59(66-55(46)71(44-17-12-13-18-44)37-78-35-47(38)40(3)72)64-50-27-26-45(33-61-50)68-29-31-69(32-30-68)52(74)21-11-6-5-10-20-51(73)67(4)39(2)56(76)65-53(41-15-8-7-9-16-41)58(77)70-28-14-19-49(70)57-63-48(36-79-57)54(75)42-22-24-43(60)25-23-42/h22-27,33-34,36,39,41,44,49,53H,5-21,28-32,35,37H2,1-4H3,(H,65,76)(H,61,62,64,66)/b47-38+/t39-,49-,53-/m0/s1
• InChIKey: VFPIAINNMKLBQY-ODYVFQLYSA-N
• XLogP: 8.81
• TPSA: 203.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.39
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[6-[[(5E)-5-acetyl-1-cyclopentyl-6-methyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-8-oxooctanamide?

The IUPAC name of 8-[4-[6-[[(5E)-5-acetyl-1-cyclopentyl-6-methyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-8-oxooctanamide (CID 146244294) is 8-[4-[6-[[(5E)-5-acetyl-1-cyclopentyl-6-methyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-8-oxooctanamide.

What is the SMILES notation for 8-[4-[6-[[(5E)-5-acetyl-1-cyclopentyl-6-methyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-8-oxooctanamide?

The canonical SMILES for 8-[4-[6-[[(5E)-5-acetyl-1-cyclopentyl-6-methyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-8-oxooctanamide is CC(=O)/C1=C(\C)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCCCC(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N5CCC[C@H]5c5nc(C(=O)c6ccc(F)cc6)cs5)C5CCCCC5)CC4)cn3)nc2N(C2CCCC2)COC1.

What is the InChIKey of 8-[4-[6-[[(5E)-5-acetyl-1-cyclopentyl-6-methyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-8-oxooctanamide?

The InChIKey is VFPIAINNMKLBQY-ODYVFQLYSA-N. The full InChI is InChI=1S/C59H76FN11O7S/c1-38-46-34-62-59(66-55(46)71(44-17-12-13-18-44)37-78-35-47(38)40(3)72)64-50-27-26-45(33-61-50)68-29-31-69(32-30-68)52(74)21-11-6-5-10-20-51(73)67(4)39(2)56(76)65-53(41-15-8-7-9-16-41)58(77)70-28-14-19-49(70)57-63-48(36-79-57)54(75)42-22-24-43(60)25-23-42/h22-27,33-34,36,39,41,44,49,53H,5-21,28-32,35,37H2,1-4H3,(H,65,76)(H,61,62,64,66)/b47-38+/t39-,49-,53-/m0/s1.

What are the key properties of 8-[4-[6-[[(5E)-5-acetyl-1-cyclopentyl-6-methyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-8-oxooctanamide?

8-[4-[6-[[(5E)-5-acetyl-1-cyclopentyl-6-methyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-8-oxooctanamide has a molecular weight of 1102.39 g/mol, XLogP of 8.81, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[6-[[(5E)-5-acetyl-1-cyclopentyl-6-methyl-2,4-dihydropyrimido[4,5-d][1,3]oxazocin-9-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-8-oxooctanamide is sourced from PubChem (CID 146244294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).