methyl 2-[(1R,3R)-1-[4-(1-imino-3-oxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butoxy]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate

C29H42N4O7S — CID 153290342

About methyl 2-[(1R,3R)-1-[4-(1-imino-3-oxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butoxy]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate

methyl 2-[(1R,3R)-1-[4-(1-imino-3-oxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butoxy]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 153290342) has the molecular formula C29H42N4O7S and a molecular weight of 590.74 g/mol. Its IUPAC name is methyl 2-[(1R,3R)-1-[4-(1-imino-3-oxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butoxy]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(1R,3R)-1-[4-(1-imino-3-oxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butoxy]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 153290342
• Molecular Formula: C29H42N4O7S
• Molecular Weight: 590.74 g/mol
• Exact Mass: 590.28
• IUPAC Name: methyl 2-[(1R,3R)-1-[4-(1-imino-3-oxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butoxy]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate
• SMILES: [H]/N=C1/C2C3C=CC(O3)C2C(=O)N1CCCCO[C@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)c1nc(C(=O)OC)cs1
• InChI: InChI=1S/C29H42N4O7S/c1-16(2)18(32(6)28(36)40-29(3,4)5)14-21(25-31-17(15-41-25)27(35)37-7)38-13-9-8-12-33-24(30)22-19-10-11-20(39-19)23(22)26(33)34/h10-11,15-16,18-23,30H,8-9,12-14H2,1-7H3/b30-24-/t18-,19?,20?,21-,22?,23?/m1/s1
• InChIKey: AVAGZXAGPNKRDF-BUXNZNLLSA-N
• XLogP: 4.44
• TPSA: 131.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.74
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R)-1-[4-(1-imino-3-oxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butoxy]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[(1R,3R)-1-[4-(1-imino-3-oxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butoxy]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate (CID 153290342) is methyl 2-[(1R,3R)-1-[4-(1-imino-3-oxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butoxy]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[(1R,3R)-1-[4-(1-imino-3-oxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butoxy]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[(1R,3R)-1-[4-(1-imino-3-oxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butoxy]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate is [H]/N=C1/C2C3C=CC(O3)C2C(=O)N1CCCCO[C@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)c1nc(C(=O)OC)cs1.

What is the InChIKey of methyl 2-[(1R,3R)-1-[4-(1-imino-3-oxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butoxy]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

The InChIKey is AVAGZXAGPNKRDF-BUXNZNLLSA-N. The full InChI is InChI=1S/C29H42N4O7S/c1-16(2)18(32(6)28(36)40-29(3,4)5)14-21(25-31-17(15-41-25)27(35)37-7)38-13-9-8-12-33-24(30)22-19-10-11-20(39-19)23(22)26(33)34/h10-11,15-16,18-23,30H,8-9,12-14H2,1-7H3/b30-24-/t18-,19?,20?,21-,22?,23?/m1/s1.

What are the key properties of methyl 2-[(1R,3R)-1-[4-(1-imino-3-oxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butoxy]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

methyl 2-[(1R,3R)-1-[4-(1-imino-3-oxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butoxy]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 590.74 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,3R)-1-[4-(1-imino-3-oxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butoxy]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 153290342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).