methyl 4-[4-[3-[5-[hydroxy-(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoate

C38H49N3O6Si — CID 123804700

About methyl 4-[4-[3-[5-[hydroxy-(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoate

methyl 4-[4-[3-[5-[hydroxy-(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoate (PubChem CID 123804700) has the molecular formula C38H49N3O6Si and a molecular weight of 671.91 g/mol. Its IUPAC name is methyl 4-[4-[3-[5-[hydroxy-(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[3-[5-[hydroxy-(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoate
• PubChem CID: 123804700
• Molecular Formula: C38H49N3O6Si
• Molecular Weight: 671.91 g/mol
• Exact Mass: 671.34
• IUPAC Name: methyl 4-[4-[3-[5-[hydroxy-(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc(CC(NC(=O)OC(C)(C)C)C(=O)N3C[Si](C)(C)CC3C(O)NC3CCCc4ccccc43)cc2)cc1
• InChI: InChI=1S/C38H49N3O6Si/c1-38(2,3)47-37(45)40-32(22-25-14-16-26(17-15-25)27-18-20-29(21-19-27)36(44)46-4)35(43)41-24-48(5,6)23-33(41)34(42)39-31-13-9-11-28-10-7-8-12-30(28)31/h7-8,10,12,14-21,31-34,39,42H,9,11,13,22-24H2,1-6H3,(H,40,45)
• InChIKey: UFGOHYKHINJZEJ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.91
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-[5-[hydroxy-(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoate?

The IUPAC name of methyl 4-[4-[3-[5-[hydroxy-(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoate (CID 123804700) is methyl 4-[4-[3-[5-[hydroxy-(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoate.

What is the SMILES notation for methyl 4-[4-[3-[5-[hydroxy-(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoate?

The canonical SMILES for methyl 4-[4-[3-[5-[hydroxy-(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(CC(NC(=O)OC(C)(C)C)C(=O)N3C[Si](C)(C)CC3C(O)NC3CCCc4ccccc43)cc2)cc1.

What is the InChIKey of methyl 4-[4-[3-[5-[hydroxy-(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoate?

The InChIKey is UFGOHYKHINJZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O6Si/c1-38(2,3)47-37(45)40-32(22-25-14-16-26(17-15-25)27-18-20-29(21-19-27)36(44)46-4)35(43)41-24-48(5,6)23-33(41)34(42)39-31-13-9-11-28-10-7-8-12-30(28)31/h7-8,10,12,14-21,31-34,39,42H,9,11,13,22-24H2,1-6H3,(H,40,45).

What are the key properties of methyl 4-[4-[3-[5-[hydroxy-(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoate?

methyl 4-[4-[3-[5-[hydroxy-(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoate has a molecular weight of 671.91 g/mol, XLogP of 6.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[3-[5-[hydroxy-(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoate is sourced from PubChem (CID 123804700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).