methyl N-[1-[[6-[(4-aminophenyl)sulfinyl-(3-fluoropropyl)amino]-7-hydroxy-2-methylheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C34H45FN4O5S — CID 143782434

About methyl N-[1-[[6-[(4-aminophenyl)sulfinyl-(3-fluoropropyl)amino]-7-hydroxy-2-methylheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[1-[[6-[(4-aminophenyl)sulfinyl-(3-fluoropropyl)amino]-7-hydroxy-2-methylheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 143782434) has the molecular formula C34H45FN4O5S and a molecular weight of 640.82 g/mol. Its IUPAC name is methyl N-[1-[[6-[(4-aminophenyl)sulfinyl-(3-fluoropropyl)amino]-7-hydroxy-2-methylheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[6-[(4-aminophenyl)sulfinyl-(3-fluoropropyl)amino]-7-hydroxy-2-methylheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 143782434
• Molecular Formula: C34H45FN4O5S
• Molecular Weight: 640.82 g/mol
• Exact Mass: 640.31
• IUPAC Name: methyl N-[1-[[6-[(4-aminophenyl)sulfinyl-(3-fluoropropyl)amino]-7-hydroxy-2-methylheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NC(C)(C)CCCC(CO)N(CCCF)S(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H45FN4O5S/c1-34(2,21-10-16-28(24-40)39(23-11-22-35)45(43)29-19-17-27(36)18-20-29)38-32(41)31(37-33(42)44-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,28,30-31,40H,10-11,16,21-24,36H2,1-3H3,(H,37,42)(H,38,41)
• InChIKey: MDZBRCTWNIUHEI-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 133.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.82
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[6-[(4-aminophenyl)sulfinyl-(3-fluoropropyl)amino]-7-hydroxy-2-methylheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[6-[(4-aminophenyl)sulfinyl-(3-fluoropropyl)amino]-7-hydroxy-2-methylheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 143782434) is methyl N-[1-[[6-[(4-aminophenyl)sulfinyl-(3-fluoropropyl)amino]-7-hydroxy-2-methylheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[6-[(4-aminophenyl)sulfinyl-(3-fluoropropyl)amino]-7-hydroxy-2-methylheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[6-[(4-aminophenyl)sulfinyl-(3-fluoropropyl)amino]-7-hydroxy-2-methylheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)NC(C(=O)NC(C)(C)CCCC(CO)N(CCCF)S(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[1-[[6-[(4-aminophenyl)sulfinyl-(3-fluoropropyl)amino]-7-hydroxy-2-methylheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is MDZBRCTWNIUHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN4O5S/c1-34(2,21-10-16-28(24-40)39(23-11-22-35)45(43)29-19-17-27(36)18-20-29)38-32(41)31(37-33(42)44-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,28,30-31,40H,10-11,16,21-24,36H2,1-3H3,(H,37,42)(H,38,41).

What are the key properties of methyl N-[1-[[6-[(4-aminophenyl)sulfinyl-(3-fluoropropyl)amino]-7-hydroxy-2-methylheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[1-[[6-[(4-aminophenyl)sulfinyl-(3-fluoropropyl)amino]-7-hydroxy-2-methylheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 640.82 g/mol, XLogP of 4.94, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[6-[(4-aminophenyl)sulfinyl-(3-fluoropropyl)amino]-7-hydroxy-2-methylheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 143782434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).