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

IUPACmethyl N-[(2S)-3-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)C(C)Cc1ccccc1
InChIInChI=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
InChIKeyAKEWVXJHBHURHS-HPTWYVLESA-N
MW705.82 g/mol
LogP5.46
Rot. Bonds15

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 Namemethyl N-[(2S)-3-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate
PubChem CID53235094
Molecular FormulaC34H35N5O8S2
Molecular Weight705.82 g/mol
Exact Mass705.19
IUPAC Namemethyl N-[(2S)-3-methyl-1-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)C(C)Cc1ccccc1
InChIInChI=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
InChIKeyAKEWVXJHBHURHS-HPTWYVLESA-N
XLogP5.46
TPSA185.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.82
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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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).