benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-4-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-5-[4-(2-morpholin-4-ylethoxy)phenyl]pentyl]piperazine-1-carboximidate

C44H62N6O6 — CID 59986558

About benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-4-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-5-[4-(2-morpholin-4-ylethoxy)phenyl]pentyl]piperazine-1-carboximidate

benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-4-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-5-[4-(2-morpholin-4-ylethoxy)phenyl]pentyl]piperazine-1-carboximidate (PubChem CID 59986558) has the molecular formula C44H62N6O6 and a molecular weight of 771.02 g/mol. Its IUPAC name is benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-4-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-5-[4-(2-morpholin-4-ylethoxy)phenyl]pentyl]piperazine-1-carboximidate.

Molecular Properties

• Compound Name: benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-4-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-5-[4-(2-morpholin-4-ylethoxy)phenyl]pentyl]piperazine-1-carboximidate
• PubChem CID: 59986558
• Molecular Formula: C44H62N6O6
• Molecular Weight: 771.02 g/mol
• Exact Mass: 770.47
• IUPAC Name: benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-4-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-5-[4-(2-morpholin-4-ylethoxy)phenyl]pentyl]piperazine-1-carboximidate
• SMILES: [H]/N=C(\OCc1ccccc1)N1CCN(C[C@@H](O)C[C@H](CN[C@H]2c3ccccc3C[C@H]2O)Cc2ccc(OCCN3CCOCC3)cc2)[C@H](C(=O)NC(C)(C)C)C1
• InChI: InChI=1S/C44H62N6O6/c1-44(2,3)47-42(53)39-30-50(43(45)56-31-33-9-5-4-6-10-33)18-17-49(39)29-36(51)26-34(28-46-41-38-12-8-7-11-35(38)27-40(41)52)25-32-13-15-37(16-14-32)55-24-21-48-19-22-54-23-20-48/h4-16,34,36,39-41,45-46,51-52H,17-31H2,1-3H3,(H,47,53)/b45-43-/t34-,36+,39+,40-,41+/m1/s1
• InChIKey: GOYBMGYVDPZPRM-TURQAMFWSA-N
• XLogP: 3.61
• TPSA: 142.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.02
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-4-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-5-[4-(2-morpholin-4-ylethoxy)phenyl]pentyl]piperazine-1-carboximidate?

The IUPAC name of benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-4-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-5-[4-(2-morpholin-4-ylethoxy)phenyl]pentyl]piperazine-1-carboximidate (CID 59986558) is benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-4-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-5-[4-(2-morpholin-4-ylethoxy)phenyl]pentyl]piperazine-1-carboximidate.

What is the SMILES notation for benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-4-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-5-[4-(2-morpholin-4-ylethoxy)phenyl]pentyl]piperazine-1-carboximidate?

The canonical SMILES for benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-4-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-5-[4-(2-morpholin-4-ylethoxy)phenyl]pentyl]piperazine-1-carboximidate is [H]/N=C(\OCc1ccccc1)N1CCN(C[C@@H](O)C[C@H](CN[C@H]2c3ccccc3C[C@H]2O)Cc2ccc(OCCN3CCOCC3)cc2)[C@H](C(=O)NC(C)(C)C)C1.

What is the InChIKey of benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-4-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-5-[4-(2-morpholin-4-ylethoxy)phenyl]pentyl]piperazine-1-carboximidate?

The InChIKey is GOYBMGYVDPZPRM-TURQAMFWSA-N. The full InChI is InChI=1S/C44H62N6O6/c1-44(2,3)47-42(53)39-30-50(43(45)56-31-33-9-5-4-6-10-33)18-17-49(39)29-36(51)26-34(28-46-41-38-12-8-7-11-35(38)27-40(41)52)25-32-13-15-37(16-14-32)55-24-21-48-19-22-54-23-20-48/h4-16,34,36,39-41,45-46,51-52H,17-31H2,1-3H3,(H,47,53)/b45-43-/t34-,36+,39+,40-,41+/m1/s1.

What are the key properties of benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-4-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-5-[4-(2-morpholin-4-ylethoxy)phenyl]pentyl]piperazine-1-carboximidate?

benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-4-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-5-[4-(2-morpholin-4-ylethoxy)phenyl]pentyl]piperazine-1-carboximidate has a molecular weight of 771.02 g/mol, XLogP of 3.61, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-4-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-5-[4-(2-morpholin-4-ylethoxy)phenyl]pentyl]piperazine-1-carboximidate is sourced from PubChem (CID 59986558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).