[[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium

C30H43BrN2O3S — CID 173110132

About [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium

[[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium (PubChem CID 173110132) has the molecular formula C30H43BrN2O3S and a molecular weight of 591.66 g/mol. Its IUPAC name is [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

• Compound Name: [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium
• PubChem CID: 173110132
• Molecular Formula: C30H43BrN2O3S
• Molecular Weight: 591.66 g/mol
• Exact Mass: 590.22
• IUPAC Name: [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium
• SMILES: C=C(C)C[C@@](CCN(C(=O)OC(C)(C)C)C(C)c1ccc(Br)cc1)(N[S+]([O-])C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C30H43BrN2O3S/c1-22(2)21-30(25-13-11-10-12-14-25,32-37(35)29(7,8)9)19-20-33(27(34)36-28(4,5)6)23(3)24-15-17-26(31)18-16-24/h10-18,23,32H,1,19-21H2,2-9H3/t23?,30-,37?/m1/s1
• InChIKey: KPYAUOLMORSSBX-CNLCMVJTSA-N
• XLogP: 8.05
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium?

The IUPAC name of [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium (CID 173110132) is [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium.

What is the SMILES notation for [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium?

The canonical SMILES for [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium is C=C(C)C[C@@](CCN(C(=O)OC(C)(C)C)C(C)c1ccc(Br)cc1)(N[S+]([O-])C(C)(C)C)c1ccccc1.

What is the InChIKey of [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium?

The InChIKey is KPYAUOLMORSSBX-CNLCMVJTSA-N. The full InChI is InChI=1S/C30H43BrN2O3S/c1-22(2)21-30(25-13-11-10-12-14-25,32-37(35)29(7,8)9)19-20-33(27(34)36-28(4,5)6)23(3)24-15-17-26(31)18-16-24/h10-18,23,32H,1,19-21H2,2-9H3/t23?,30-,37?/m1/s1.

What are the key properties of [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium?

[[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 591.66 g/mol, XLogP of 8.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 173110132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).