methyl N-[(2S)-3-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate

C34H35N5O8S2 — CID 53235094

About methyl N-[(2S)-3-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 53235094) has the molecular formula C34H35N5O8S2 and a molecular weight of 705.82 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate
• PubChem CID: 53235094
• Molecular Formula: C34H35N5O8S2
• Molecular Weight: 705.82 g/mol
• Exact Mass: 705.19
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)C(C)Cc1ccccc1
• InChI: InChI=1S/C34H35N5O8S2/c1-23(21-24-9-5-3-6-10-24)31(37-34(42)47-2)33(41)36-26-15-13-25(14-16-26)32(40)38-49(45,46)28-17-18-29(30(22-28)39(43)44)35-19-20-48-27-11-7-4-8-12-27/h3-18,22-23,31,35H,19-21H2,1-2H3,(H,36,41)(H,37,42)(H,38,40)/t23?,31-/m0/s1
• InChIKey: AKEWVXJHBHURHS-HPTWYVLESA-N
• XLogP: 5.46
• TPSA: 185.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.82
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 53235094) is methyl N-[(2S)-3-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)C(C)Cc1ccccc1.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate?

The InChIKey is AKEWVXJHBHURHS-HPTWYVLESA-N. The full InChI is InChI=1S/C34H35N5O8S2/c1-23(21-24-9-5-3-6-10-24)31(37-34(42)47-2)33(41)36-26-15-13-25(14-16-26)32(40)38-49(45,46)28-17-18-29(30(22-28)39(43)44)35-19-20-48-27-11-7-4-8-12-27/h3-18,22-23,31,35H,19-21H2,1-2H3,(H,36,41)(H,37,42)(H,38,40)/t23?,31-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 705.82 g/mol, XLogP of 5.46, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 53235094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).