methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate

C29H36N4O5S — CID 161366093

IUPACmethyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3cccc(CC(C)C)c3s2)c1=O
InChIInChI=1S/C29H36N4O5S/c1-19(2)16-20-10-8-13-23-27(20)39-25(30-23)18-33-15-9-11-21(28(33)36)17-24(34)22(31-29(37)38-5)12-6-7-14-26(35)32(3)4/h7-11,13-15,19,22H,6,12,16-18H2,1-5H3,(H,31,37)/b14-7+/t22-/m0/s1
InChIKeyYALYMRGUQARJIG-MNTLFOFUSA-N
MW552.70 g/mol
LogP3.97
Rot. Bonds12

About methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate

methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (PubChem CID 161366093) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
PubChem CID161366093
Molecular FormulaC29H36N4O5S
Molecular Weight552.70 g/mol
Exact Mass552.24
IUPAC Namemethyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3cccc(CC(C)C)c3s2)c1=O
InChIInChI=1S/C29H36N4O5S/c1-19(2)16-20-10-8-13-23-27(20)39-25(30-23)18-33-15-9-11-21(28(33)36)17-24(34)22(31-29(37)38-5)12-6-7-14-26(35)32(3)4/h7-11,13-15,19,22H,6,12,16-18H2,1-5H3,(H,31,37)/b14-7+/t22-/m0/s1
InChIKeyYALYMRGUQARJIG-MNTLFOFUSA-N
XLogP3.97
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?
The IUPAC name of methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (CID 161366093) is methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate.
What is the SMILES notation for methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?
The canonical SMILES for methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3cccc(CC(C)C)c3s2)c1=O.
What is the InChIKey of methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?
The InChIKey is YALYMRGUQARJIG-MNTLFOFUSA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-19(2)16-20-10-8-13-23-27(20)39-25(30-23)18-33-15-9-11-21(28(33)36)17-24(34)22(31-29(37)38-5)12-6-7-14-26(35)32(3)4/h7-11,13-15,19,22H,6,12,16-18H2,1-5H3,(H,31,37)/b14-7+/t22-/m0/s1.
What are the key properties of methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?
methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate has a molecular weight of 552.70 g/mol, XLogP of 3.97, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate is sourced from PubChem (CID 161366093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).